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Artikelaktionen

Acknowledging SPP 1807

Publications 2021

 

  • Rovibronic signatures of molecular aggregation in the gas phase: subtle homochirality trends in the dimer, trimer and tetramer of benzyl alcohol - R. Medel, A. Camiruaga, R. T. Saragi, P. Pinacho, C. Pérez, M. Schnell, A. Lesarri, M. A. Suhm, J. Fernández, Phys. Chem. Chem. Phys. 2021, 23, 23610–23624. DOI: 10.1039/D1CP03508H

 

  • Simple models for the quick estimation of ground state hydrogen tunneling splittings in alcohols and other compounds - R. Medel, Phys. Chem. Chem. Phys. 2021, 23, 17591–17605. DOI10.1039/D1CP02115J

  • Predicting OH stretching fundamental wavenumbers of alcohols for conformational assignment: different correction patterns for density functional and wave-function-based methods - R. Medel, M. A. Suhm, Phys. Chem. Chem. Phys202123, 5629-5643. DOI10.1039/D1CP00342A
  • C–H activation - T. Rogge, N. Kaplaneris, N. Chatani, J. Kim, S. Chang, B. Punji, L. L. Schafer, D. G. Musaev, J. Wencel-Delord, C. A. Roberts, R. Sarpong, Z. E. Wilson, M. A. Brimble, M. J. Johansson, and L. Ackermann, Nat Rev Methods Primers, 2021, 1, 43. DOI10.1038/s43586-021-00041-2

 

  • Electro-oxidative Intermolecular Allylic C (sp3)–H Aminations - Y. Wang, Z. Lin, J. C. Oliveira, and L. Ackermann, J. Org. Chem., 2021, n/a (n/a). DOI10.1021/acs.joc.1c00682

 

  • Triazole-Enabled Ruthenium (II) Carboxylate-Catalyzed C–H Arylation with Electron-Deficient Aryl Halides - T. Rogge, T. Müller, H. Simon, X. Hou, S. Wagschal, D. Broggini, and L. Ackermann, Synlett. 2021, 32. DOI10.1055/a-1495-6994

 

  • Chemodivergent manganese-catalyzed C–H activation: modular synthesis of fluorogenic probes - N. Kaplaneris, J. Son, L. Mendive-Tapia, A. Kopp, N. D. Barth, I. Maksso, M. Vendrell, and L. Ackermann, Nature communications, 202112(1), 1-9. DOI10.1038/s41467-021-23462-9

 

  • Remote C–H Functionalizations by Ruthenium Catalysis - K. Korvorapun, R. C. Samanta, T.  Rogge, and L. Ackermann, Synthesis, 2021, DOI10.1055/a-1485-5156

 

  • Late-stage stitching enabled by manganese-catalyzed C─ H activation: Peptide ligation and access to cyclopeptides - N. Kaplaneris, F. Kaltenäuser, G. Sirvinskaite, S. Fan, T. De Oliveira, L. C. Conradi, and L. Ackermann, Science Advances, 20217(9), eabe6202. DOI10.1126/sciadv.abe6202
  • Enantioselective Ruthenium-Catalyzed C–H Alkylations by a Chiral Carboxylic Acid with Attractive Dispersive Interactions - U. Dhawa, R. Connon, J. C. Oliveira, R. Steinbock, and L. Ackermann, Organic Letters, 202123(7), 2760-2765. DOI10.1021/acs.orglett.1c00615

  • Insights into the Mechanism of Low-Valent Cobalt-Catalyzed C–H Activation - J. C. Oliveira, U. Dhawa, and L. Ackermann, ACS Catalysis, 202111(3), 1505-1515. DOI10.1021/acscatal.0c04205

  • Do docking sites persist upon fluorination? The diadamantyl ether-aromatics challenge for rotational spectroscopy and theory. - M. M. Quesada Moreno, P. Pinacho, C. Perez, M. Sekutor, P. R. Schreiner, and M. Schnell, Chem. Eur. J. 2021, n/a (n/a). DOI: 10.1002/chem.202100078


  • Understanding the unique reactivity patterns of nickel/JoSPOphos manifold in the nickel-catalyzed enantioselective C–H cyclization of imidazoles - J. B. Liu, X. Wang, A. M. Messinis, X. J. Liu, R. Kuniyil, D. Z. Chen, and L. Ackermann, Chemical Science, 2021, 12(2), 718-729. DOI10.1039/D0SC04578K

  • Olefin Epoxidation Catalyzed by Titanium–Salalen Complexes: Synergistic H2O2 Activation by Dinuclear Ti Sites, Ligand H-Bonding, and π-Acidity - H. Engler, M. Lansing, C. P. Gordon, J.-M. Neudörfl, M. Schäfer, N. E. Schlörer, C. Copéret, A. Berkessel, ACS Catal. 2021, 11, n/a, 3206–3217. DOI: 10.1021/acscatal.0c05320

  • Acyl Donor Intermediates in N-Heterocyclic Carbene Catalysis: Acyl Azolium or Azolium Enolate? - A. Biswas, J.-M. Neudörfl, N. E. Schlörer, and A. Berkessel, Angew. Chem. Int. Ed. 2021 133, 9, 4557-4561. DOI: 10.1002/anie.202010348

 

  • Weaving a web of reliable thermochemistry around lignin building blocks: Vanillin and its isomers - S. P. Verevkin, M. E. Konnova, V. N. Emel'yanenko, A. A. Pimerzin, J. Chem. Thermodyn., 2021, 157, 106362, DOI: 10.1016/j.jct.2020.106362

 

  • Vapour pressures of methoxy substituted benzaldehydes - S. P. Verevkin, V. N. Emel'yanenko, Fluid Phase Equilibr., 2021, 531, 112912, DOI: 10.1016/j.fluid.2020.112912
  • Ionic liquids alkyl-imidazolium thiocyanates: Comprehensive thermochemical study - D. H. Zaitsau, A. V. Yermalayeu, S. P. Verevkin, J. Mol.Liq., 2021, 321, 114284, DOI: 10.1016/j.molliq.2020.114284

 

  • London Dispersion Rather than Steric Hindrance Determines the Enantioselectivity of the Corey-Bakshi-Shibata Reduction. - C. Eschmann, L. Song, and P. R. Schreiner, Angew. Chem. Int. Ed. 2021 n/a (n/a), n/a. DOI: 10.1002/anie.202012760
  • Tetrahydrothiophene‐Based Ionic Liquids: Synthesis and Thermodynamic Characterizations - A. Schmitz, M. Bülow, D. Schmidt, D. H. Zaitsau, F. Junglas, T.-O. Knedel, S. P. Verevkin, C. Held, C. Janiak, ChemistryOpen, 2021, 10, 153-163, DOI: 10.1002/open.202000228

 

  • Intramolecular London Dispersion Interactions Do Not Cancel in Solution. - J. M. Schümann, J. P. Wagner, A. K. Eckhardt, H. Quanz, and P. R. Schreiner, J. Am. Chem. Soc. 2021, 143(1), 41–45. DOI: 10.1021/jacs.0c09597

 

  • The Nature of Chalcogen-Bonding-Type Tellurium–Nitrogen Interactions: A First Experimental Structure from the Gas Phase. - T. Glodde, Y. V. Vishnevskiy, L. Zimmermann, H.-G. Stammler, B. Neumann, and N. W. Mitzel, Angew. Chem. Int. Ed. 2021, 60 (3), 1519-1523. DOI: 10.1002/anie.202013480

 

  • The Size-Accelerated Kinetic Resolution of Secondary Alcohols. - B. Pölloth, M. P. Sibi, and H. Zipse, Angew. Chem. Int. Ed. 2021, 60 (2), 774-778. DOI: 10.1002/anie.202011687

 

  • London dispersion in alkane solvents. – M. A. Strauss, and H. A. Wegner, Angew. Chem. Int. Ed. 2021, 60, 779. DOI: 10.1002/anie.202012094

 

Publications 2020


  • Quasirelativistic two-component core excitations and polarisabilities from a damped-response formulation of the Bethe-Salpeter equation - M. Kehry, Y. J. Franzke, C. Holzer, W. Klopper, Mol. Phys. 2020, 118, e1755064. DOI: 10.1080/00268976.2020.1755064


  • Quantifying how step-wise fluorination tunes local solute hydrophobicity, hydration shell thermodynamics and the quantum mechanical contributions of solute–water interactions. – J. R. Robalo, D. Mendes de Oliveira, P. Imhof, ; D. Ben-Amotz, A. Vila Verde, Phys. Chem. Chem. Phys. 2020, 22 (40), 22997-23008. DOI: 10.1039/D0CP04205F

 

  • Understanding benzyl alcohol aggregation by chiral modification: The pairing step – R. Medel, and M. A. Suhm, Phys. Chem. Chem. Phys. 2020, 22, 25538–25551. DOI: 10.1039/D0CP04825A

 

  • Inter‐ and Intramolecular Aryl–Aryl Interactions in Partially Fluorinated Ethylenedioxy‐bridged Bisarenes - J.-H. Weddeling, Y. Vishnevskiy, B. Neumann, H. - G. Stammler, N. W. Mitzel, Chem. Eur. J. 2020, 26, 16111-16121. DOI: 10.1002/chem.202003259

 

  • Pinacolone-Alcohol Gas-Phase Solvation Balances as Experimental Dispersion Benchmarks – C. Zimmermann, T. L. Fischer, and M. A. Suhm,  Molecules 2020, 25 (21), 5095. DOI: 10.3390/molecules25215095

 

  • Synthesis and Structural Diversity of Triaryl(phenylethyl)silanes - M. Linnemannstöns, B. Neumann, H.-G. Stammler, N. W. Mitzel, Synthesis, 2020, 52, 1025–1034. DOI: 10.1055/s-0039-1690785

 

  • Molecules Forced to Interact: Benzene and Pentafluoroiodobenzene - M. Bujak, H.-G. Stammler, S. Blomeyer, N. W. Mitzel, Cryst. Growth Des. 2020, 20, 3217–3223. DOI: 10.1021/acs.cgd.0c00071

 

  • A New Mechanically-Interlocked [Pd2L4] Cage Motif by Dimerization of two Peptide-based Lemniscates. – T. R. Schulte, J. J. Holstein, L. Schneider, A. Adam, G. Haberhauer, and G. H. Clever, Angew. Chem. Int. Ed. 2020, 59, 22489. DOI: 10.1002/anie.202010995.
  • Symmetry vs. asymmetry – Enthalpic differences in imidazolium-based ionic liquids - A. V. Yermalayeu, M. A. Varfolomeev, S. P. Verevkin, J. Mol. Liq2020, 317, 114150, DOI: 10.1016/j.molliq.2020.114150

 

  • Aryl-Aryl Interactions in (aryl-perhalogenated) 1,2-Diaryldisilanes - M. Linnemannstöns, J. Schwabedissen, B. Neumann, H.-G. Stammler, R. J. F. Berger, N. W. Mitzel, Chem. Eur. J. 2020, 26 (10), 2169–2173. DOI: 10.1002/chem.201905727

 

  • The reduced cohesion of homoconfigurational 1,2-diols. – B. Hartwig, M. Lange, A. Poblotzki, R.Medel, A. Zehnacker, M. A. Suhm, Phys. Chem. Chem. Phys. 2020, 22, 1122–1136. DOI: 10.1039/C9CP04943F

  • Three-dimensional docking of alcohols to ketones: An experimental benchmark based on acetophenone solvation energy balances. – C. Zimmermann, H. C. Gottschalk, M. A. Suhm, Phys. Chem. Chem. Phys. 2020, 22, 2870–2877. DOI: 10.1039/C9CP06128B
  • Heat capacities of ionic liquids based on tetrahydrothiophenium cation and NTf2 anion - D. H. Zaitsau, A. Schmitz, C. Janiak, S. P. Verevkin, Thermochim. Acta, 2020, 686, 178547, DOI: 10.1016/j.tca.2020.178547

 

  • Unveiling the Delicate Balance of Steric and Dispersion Interactions in Organocatalysis Using High-Level Computational Methods. – Yepes, D., Neese, F., List, B., & Bistoni, G, J. Am. Chem. Soc. 2020, 142(7), 3613-3625. DOI: 10.1021/jacs.9b13725.

 

  • Dispersion Forces Drive the Formation of Uranium–Alkane Adducts. – Jung, J., Löffler, S. T., Langmann, J., Heinemann, F. W., Bill, E., Bistoni, G., Scherer, W., Atanasov, M., Meyer, K., & Neese, F.,  J. Am. Chem. Soc. 2020, 142(4), 1864-1870. DOI: 10.1021/jacs.9b10620.

 

  • Substrate and Product Binding inside a Stimuli-Responsive Coordination Cage acting as Singlet Oxygen Photosensitizer – S. Pullen, S. Löffler, A. Platzek, J. J. Holstein, G. H. Clever, Dalton Trans. 2020, 49, 9404-9410, DOI: 10.1039/D0DT01674H.
  • Vaporization Thermodynamics of 1-Ethyl-3-Methylimidazolium Diethyl Phosphate, D. H. Zaitsau, S. P. Verevkin, Russ. J. Inorg. Chem., 2020, 65, 699-702, DOI: 10.1134/S0036023620050277
  • London dispersion-driven hetero-aryl–aryl interactions in 1,2-diaryldisilanes - M. Linnemannstöns, J. Schwabedissen, A. A. Schultz, B. Neumann, H.-G. Stammler, R. Berger, N. W. Mitzel, Chem. Commun. 2020, 56, 2252–2255. DOI: 10.1039/c9cc09851h
  • Error or exemption to the rule? Development of a diagnostic check for thermochemistry of metal–organic compounds - K. V. Zherikova, S. P. Verevkin, RSC Adv., 2020, 10, 38158-38173, DOI: 10.1039/D0RA06880B

 

  • Dissecting intermolecular interactions in the condensed phase of ibuprofen and related compounds: the specific role and quantification of hydrogen bonding and dispersion forces - V. N. Emel'yanenko, P. Stange, J. Feder-Kubis, S. P. Verevkin, R. Ludwig, Phys. Chem. Chem. Phys., 2020, 22, 4896-4904, DOI: 10.1039/C9CP06641A

 

  • The first microsolvation step for furans: New experiments and benchmarking strategies – Gottschalk, H. C.; Poblotzki, A.; Fatima, M.; Obenchain, D. A.; Pérez, C.; Antony, J.; Auer, A. A.; Baptista, L.; Benoit, D. M.; Bistoni, G.; Bohle, F.; Dahmani, R.; Firaha, D.; Grimme, S.; Hansen, A.; Harding, M. E.; Hochlaf, M.; Holzer, C.; Jansen, G.; Klopper, W.; Kopp, W. A.; Krasowska, M.; Kröger, L. C.; Leonhard, K.; Al-Mogren, M. M.; Mouhib, H.; Neese, F.; Pereira, M. N.; Prakash, M.; Ulusoy, I. S.; Mata, R. A.; Suhm, M. A.; Schnell, M.,  J. Chem. Phys. 2020, 152 (16), 164303. DOI: 10.1063/5.0004465.


  • Evaluation of bismuth-based dispersion energy donors – synthesis, structure and theoretical study of 2-biphenylbismuth(iii) derivatives. –Fritzsche, A.-M.; Scholz, S.; Krasowska, M.; Bhattacharyya, K.; Toma, A. M.; Silvestru, C.; Korb, M.; Rüffer, T.; Lang, H.; Auer, A. A.; Mehring, M.,  Phys. Chem. Chem. Phys. 2020, 22 (18), 10189-10211. DOI: 10.1039/C9CP06924K.

 

  • Enantiospecific Synthesis of Nepetalactones by One-Step Oxidative NHC Catalysis – Harnying, W.; Neudörfl, J.-M.; Berkessel, A.,  Org. Lett. 2020, 22 (2), 386-390. DOI: 10.1021/acs.orglett.9b04034.

 

  • London dispersion and hydrogen bonding interactions in bulky molecules: The case of diadamantyl ether complexes. – Quesada Moreno, M. M.; Pinacho, P.; Perez, C.; Sekutor, M.; Schreiner, P. R.; Schnell, M.,  Chem. Eur. J. 2020, 26, 10817. DOI: 10.1002/chem.202001444

 

  • A silicon–carbonyl complex stable at room temperature. Ganesamoorthy, C.; Schoening, J.; Wölper, C.; Song, L.; Schreiner, P. R.; Schulz, S.,  Nat. Chem. 2020, 12 (7), 608-614. DOI: 10.1038/s41557-020-0456-x

 

  • In Situ Switching of Site-Selectivity with Light in the Acetylation of Sugars with Azopeptide Catalysts. – Niedek, D.; Erb, F. R.; Topp, C.; Seitz, A.; Wende, R. C.; Eckhardt, A. K.; Kind, J.; Herold, D.; Thiele, C. M.; Schreiner, P. R., J. Org. Chem. 2020, 85 (4), 1835-1846. DOI: 10.1021/acs.joc.9b01913

 

Publications 2019


 

  • Balancing Donor-Acceptor and Dispersion Effects in Heavy Main Group Element π Interactions: Effect of Substituents on the Pnictogen⋅⋅⋅π Arene Interaction. – Krasowska, M.; Fritzsche, A.-M.; Mehring, M.; Auer, A. A.,  ChemPhysChem 2019, 20 (19), 2539-2552. DOI: 10.1002/cphc.201900747
  • Vaporization thermodynamics of ionic liquids with tetraalkylphosphonium cations - D. H. Zaitsau, N. Plechkova, S. P. Verevkin, J. Chem. Thermodyn., 2019, 130, 204-212, DOI: 10.1016/j.jct.2018.10.007
  • Imidazolium-based ionic liquids containing FAP anion: Thermodynamic study - D. H. Zaitsau, S. P. Verevkin, J. Mol. Liq., 2019, 287, 110959, DOI: 10.1016/j.molliq.2019.110959
  • Halogen Bonds of Halotetrafluoropyridines in Crystals and Co-crystals with Benzene and Pyridine - J. Schwabedissen, J.-H. Lamm, P. C. Trapp, L. A. Körte, H.-G. Stammler, B. Neumann, N. W. Mitzel, Chem Eur. J. 2019, 25, 7339–7350, DOI: 10.1002/chem.201900334
  • Arene-Free Ruthenium(II/IV)-Catalyzed Bifurcated Arylation for Oxidative C−H/C−H Functionalizations. – Rogge, T.; Ackermann, L.,  Angew. Chem. Int. Ed. 2019, 58 (44), 15640-15645. DOI: 10.1002/anie.201909457

 

  • Thermochemistry of drugs: experimental and theoretical study of analgesics, R. N. Nagrimanov, M. A. Ziganshin, B. N. Solomonov, S. P. Verevkin, Struct. Chem., 2019, 30, 247-261, DOI: 10.1007/s11224-018-1188-z

 

  • Mössbauer and mass spectrometry support for iron(ii) catalysts in enantioselective C–H activation. – Loup, J.; Parchomyk, T.; Lülf, S.; Demeshko, S.; Meyer, F.; Koszinowski, K.; Ackermann, L.,  Dalton Trans. 2019, 48 (16), 5135-5139. DOI: 10.1039/C9DT00705A

 

  • Enantioselective Aluminum-Free Alkene Hydroarylations through C−H Activation by a Chiral Nickel/JoSPOphos Manifold. – Loup, J.; Müller, V.; Ghorai, D.; Ackermann, L.,  Angew. Chem. Int. Ed. 2019, 58 (6), 1749-1753. DOI: 10.1002/anie.201813191

 

  • Breslow Intermediates from a Thiazolin-2-ylidene and Fluorinated Aldehydes: XRD and Solution-Phase NMR Spectroscopic Characterization. – Paul, M.; Neudörfl, J.-M.; Berkessel, A.,  Angew. Chem. Int. Ed. 2019, 58 (31), 10596-10600. DOI: 10.1002/anie.201904308

 

  • Cryogenic ion vibrational predissociation (CIVP) spectroscopy of a gas-phase molecular torsion balance to probe London dispersion forces in large molecules. – Tsybizova, A.; Fritsche, L.; Gorbachev, V.; Miloglyadova, L.; Chen, P.,  J. Chem. Phys. 2019, 151 (23), 234304. DOI: 10.1063/1.5124227

 

  • Compensation of London Dispersion in the Gas Phase and in Aprotic Solvents. – Pollice, R.; Fleckenstein, F.; Shenderovich, I.; Chen, P.,  Angew. Chem. Int. Ed. 2019, 58 (40), 14281-14288. DOI: 10.1002/anie.201905436

 

  • Heterogeneous Clusters of Phthalocyanine and Water Prepared and Probed in Superfluid Helium Nanodroplets. – Fischer, J.; Schlaghaufer, F.; Lottner, E. M.; Slenczka, A.; Christiansen, L.; Stapelfeldt, H.; Karra, M.; Friedrich, B.; Mullan, T.; Schütz, M.; Usvyat, D.,  J. Chem. Phys. A 2019, 123 (46), 10057-10064. DOI: 10.1021/acs.jpca.9b07302

 

  • Dispersion-controlled docking preference: multi-spectroscopic study on complexes of dibenzofuran with alcohols and water. – Bernhard, D.; Fatima, M.; Poblotzki, A.; Steber, A. L.; Pérez, C.; Suhm, M. A.; Schnell, M.; Gerhards, M.,  Phys. Chem. Chem. Phys. 2019, 21 (29), 16032-16046. DOI: 10.1039/C9CP02635E

 

  • Relaxation Dispersion NMR to Reveal Fast Dynamics in Brønsted Acid Catalysis: Influence of Sterics and H-Bond Strength on Conformations and Substrate Hopping. – Lokesh, N.; Hioe, J.; Gramüller, J.; Gschwind, R. M.,  J. Am. Chem. Soc. 2019, 141 (41), 16398-16407. DOI: 10.1021/jacs.9b07841

 

  • Efficient structural and energetic screening of fullerene encapsulation in a large supramolecular double decker macrocycle. – Bohle, F.; Grimme, S.,  J. Serb. Chem. Soc. 2019, 84 (8), 837-844. DOI: 10.2298/JSC190701079B

 

  • A generally applicable atomic-charge dependent London dispersion correction. – Caldeweyher, E.; Ehlert, S.; Hansen, A.; Neugebauer, H.; Spicher, S.; Bannwarth, C.; Grimme, S.,  J. Chem. Phys. 2019, 150 (15), 15412. DOI: 10.1063/1.5090222

 

  • Explicitly Correlated Dispersion and Exchange Dispersion Energies in Symmetry-Adapted Perturbation Theory – M. Kodrycka, C. Holzer, W. Klopper, and K. Patkowski, J. Chem. Theory Comput. 2019, 15, 5965–5986. DOI: 10.1021/acs.jctc.9b00547.

 

  • London dispersion effects in the coordination and activation of alkanes in σ-complexes: a local energy decomposition study - Q. Lu, F. Neese, G. Bistoni, Phys. Chem. Chem. Phys. 2019, 21 (22), 11569-11577. DOI: 10.1039/C9CP01309A

 

  • Local Energy Decomposition of Open-Shell Molecular Systems in the Domain-Based Local Pair Natural Orbital Coupled Cluster Framework - A. Altun, M. Saitow, F. Neese, and G. Bistoni, J. Chem. Theory Comput. 2019, 15 (3), 1616-1632. DOI: 10.1021/acs.jctc.8b01145

 

  • HFLD: A Nonempirical London Dispersion-Corrected Hartree–Fock Method for the Quantification and Analysis of Noncovalent Interaction Energies of Large Molecular Systems - A. Altun, F. Neese, and G. Bistoni, J. Chem. Theory Comput. 2019, 15, 11, 5894–5907. DOI: 10.1021/acs.jctc.9b00425

 

  • Exploring London dispersion and solvent interactions at alkyl-alkyl interfaces using azobenzene switches. - M. Strauss, H. A. Wegner,  Angew. Chem. Int. Ed. 2019, 58 , 18552. DOI: 10.1002/ange.201910734

 

  • The Nature of Interactions of Benzene with CF3I and CF3CH2I - M. Bujak, H.-G. Stammler, N. W. Mitzel, Chem. Commun. 2019, 55, 175–178.
    DOI: 10.1039/C8CC08980A

 

  • Isolating the role of hydrogen bonding in hydroxyl-functionalized ionic liquids by means of vaporization enthalpies, infrared spectroscopy and molecular dynamics simulations - D. H. Zaitsau, J. Neumann, T. Niemann, A. Strate, D. Paschek, S. P. Verevkin, R. Ludwig, Phys. Chem. Chem. Phys. 2019, 21, 20308 – 20314. DOI: 10.1039/C9CP04337C

 

  • Dissecting the vaporization enthalpies of ionic liquids by exclusively experimental methods: Coulomb interaction, hydrogen bonding and dispersion forces. - D. H. Zaitsau, V. N. Emel’yanenko, P. Stange, S. P. Verevkin, R. Ludwig, Angew. Chem. Int Ed. 2019, 58, 8589 –8592; Angew. Chem. 2019, 131, 8679 –8683. DOI: 10.1002/anie.201904813

 

  • Hydrophobic but water-friendly: favourable water-perfluoromethyl interactions promote hydration shell defects. - J. R. Robalo, L. M. Streacker, D. Mendes de Oliveira, P. Imhof, D. Ben-Amotz and A. Vila Verde, J. Am. Chem. Soc. 2019, 141, 40, 15856–15868. DOI: 10.1021/jacs.9b06862

 

  • Breslow Intermediates from a Thiazolin-2-ylidene and Fluorinated Aldehydes: XRD and Solution-Phase NMR Spectroscopic Characterization - M. Paul, J.-M. Neudörfl, and A. Berkessel, Angew. Chem. Int. Ed. 2019, 58, 10596–10600 DOI: 10.1002/anie.201904308; german edition: Angew. Chem. 2019. DOI:10.1002/ange.201904308

 

  • Resolution of Minor Size Differences in a Family of Heteroleptic Coordination Cages by Trapped Ion Mobility ESI-MS - K. E. Ebbert, L. Schneider, A. Platzek, C. Drechsler, B. Chen, R. Rudolf, and G. H. Clever, Dalton Trans. 2019, 48, 11070-11075. DOI: 10.1039/C9DT01814J.

 

  • Ionized, electron-attached, and excited states of molecular systems with spin-orbit coupling: Two-component GW and Bethe-Salpeter implementations - C. Holzer and W. Klopper, J. Chem. Phys. 2019, 150, 204116. DOI: 10.1063/1.5094244

 

  • GW quasiparticle energies of atoms in strong magnetic fields - C. Holzer, A. M. Teale, F. Hampe, S. Stopkowicz, T. Helgaker, and W. Klopper, J. Chem. Phys. 2019, 150, 214112. DOI: 10.1063/1.5093396

 

  • Role of London Dispersion Interactions in Ga-Substituted Dipnictenes - L. Song, J. Schoening, C. Wölper, S. Schulz, and P. R. Schreiner Organometallics 2019, 3, 87, 1640-1647. DOI: 10.1021/acs.organomet.9b00072

 

  • Rotational Signatures of Dispersive Stacking in the Formation of Aromatic Dimers - M. Fatima, A. L. Steber, A. Poblotzki, C. Pérez, S. Zinn, and M. Schnell, Angew. Chem. Int. Ed., 2019, 58, 3108–3113. DOI:10.1002/anie.201812556
    Angew. Chem., 2019, 131, 3140–3145. DOI:10.1002/ange.201812556


  • The chiral trimer and a metastable chiral dimer of achiral hexafluoroisopropanol: A multi-messenger study - S. Oswald, N. A. Seifert, F. Bohle, M. Gawrilow, S. Grimme, W. Jäger, Y. Xu, and M. A. Suhm, Angew. Chem.Int. Ed., 2019, 58, 5080–5084 DOI:10.1002/anie.201813881


  • Orthogonal Molecular Recognition of Chaotropic and Hydrophobic Guests Enables Supramolecular Architectures - W. Wang, X. Wang, C. Xiang, X. Zhou, D. Gabel, W. M. Nau, K. I. Assaf, and H. Zhang, ChemNanoMat, 2019, 5, 124–129. DOI: 10.1002/cnma.201800377


  • Enantioselective Aluminum-Free Alkene Hydroarylations through C-H Activation by a Chiral Nickel/JoSPOphos Manifold - J- Loup, V. Müller, D. Ghorai, and L. Ackermann, Angew. Chem. Int. Ed., 2019, 58 ,1749–1753. DOI: 10.1002/anie.201813191/ Angew. Chem., 2019, 131, 1763–1767. DOI:10.1002/ange.201813191


  • Microreview - Molecular Systems for the Quantification of London Dispersion Interactions - M. A. Strauss and H. A. Wegner, Eur. J. Org. Chem., 2019, 295–302. |Very Important Paper| DOI: 10.1002/ejoc.201800970

 

  • Syntheses, Structures, and Bonding Analyses of Carbene‐Stabilized Stibinidenes - J. Krüger, C. Wölper, L. John, L. Song, P. R. Schreiner, and S. Schulz, Eur. J. Inorg. Chem., 2019, 1669–1678DOI:10.1002/ejic.201900167


  • Origin of the Immiscibility of Alkanes and Perfluoroalkanes - R. Pollice, and P. Chen, J. Am. Chem. Soc., 2019, 141 (8), 3489–3506, DOI:10.1021/jacs.8b10745

 

  • Effect of Electron Correlation on Intermolecular Interactions: A Pair Natural Orbitals Coupled Cluster Based Local Energy Decomposition Study - A. Altun, F. Neese, and G. Bistoni, J. Chem. Theory Comput., 2019, 15 (1), 215-228, DOI:10.1021/acs.jctc.8b00915

 

Publications 2018


  • London Dispersion Interactions in Pnictogen Cations [ECl2]+ and [E=E]2+ (E=P, As, Sb) Supported by Anionic N-Heterocyclic Carbenes - L. P. Ho, A. Nasr, P. G. Jones, A. Altun, F. Neese, G. Bistoni, and M. Tamm, Chem. Eur. J., 2018, 24, 18922, DOI:10.1002/chem.201804714

 

  • Cavitation energies can outperform dispersion interactions - S. He, F. Biedermann, N. Vankova, L. Zhechkov, T. Heine, R. E. Hoffman, A. De Simone, T. T. Duignan and W. M. Nau, Nat. Chem., 2018, 10, 1252–1257, DOI:org/10.1038/s41557-018-0146-0.

 

  • Thermodynamic properties of selenoether-functionalized ionic liquids and their use for the synthesis of zinc selenide nanoparticles - K. Klauke, D. H. Zaitsau, M. Bülow, L. He, M. Klopotowski, T.-O. Knedel, J. Barthel, C. Held, S. P. Verevkin, C. Janiak, Dalton Trans., 2018 ,47, 5083-5097, DOI: 10.1039/C8DT00233A

 

  • Imidazolium-Based Ionic Liquids Containing the Trifluoroacetate Anion: Thermodynamic Study - D. H. Zaitsau, S. R. Verevkin, J. Solution Chem., 2018, 47, 892-905, DOI:10.1007/s10953-018-0760-x

 

  • Thermodynamics and proton activities of protic ionic liquids with quantum cluster equilibrium theory - J. Ingenmey, M. von Domaros, E. Perlt, S. P. Verevkin, B. Kirchner, J. Chem. Phys., 2018148, 193822, DOI: 10.1063/1.5010791

 

  • Thermodynamics of Imidazolium‐Based Ionic Liquids Containing the Trifluoromethanesulfonate Anion - D. H. Zaitsau, A. V. Yermalayeu, V. N. Emel'yanenko, S. P. Verevkin, Chem. Eng. Technol., 2018, 41, 1604-1612, DOI:10.1002/ceat.201700454

 

  • The chaotropic effect as an assembly motif in chemistry - K. I. Assaf and W. M. Nau, Angew. Chem. Int. Ed., 2018, 57, 13968–13981, DOI:org/10.1002/anie.201804597.

 

  • Host‐guest chemistry of carboranes: synthesis of carboxylate derivatives and their binding to cyclodextrins - J. Nekvinda, B. Grüner, D. Gabel, W. M. Nau and K. I. Assaf, Chem. Eur. J., 2018, 24, 12970–12975, DOI:org/10.1002/chem.201802134.

 

  • Supramolecular assemblies through host–guest complexation between cucurbiturils and an amphiphilic guest molecule - K. I. Assaf, M. A. Alnajjar and W. M. Nau, Chem. Commun. 2018, 54, 1734-1737. DOI:10.1039/C7CC09519H.

 

  • The chaotropic effect as an orthogonal assembly motif for multi-responsive dodecaborate-cucurbituril supramolecular networks - W.-J. Wang, X. Wang, J. Cao, J. Liu, B. Qi, X. Zhou, S. Zhang, D. Gabel, W. M Nau, K. I. Assaf and H. Zhang, Chem. Commun.2018, 54, 2098-2101. (This work was highlighted on the cover of this issue) DOI:10.1039/C7CC08078F.


  • Probing the Delicate Balance between Pauli Repulsion and London Dispersion with Triphenylmethyl Derivatives - S. Rösel, J. Becker, W. D. Allen and P. R. Schreiner, J. Am. Chem. Soc., 2018,  1404314421-14432. DOI:10.1021/jacs.8b09145


  • Size-Dependent Rate Acceleration in the Silylation of Secondary Alcohols: the Bigger the Faster - M. Marin-Luna, B. Poelloth, F. Zott, H. Zipse, Chem. Sci., 2018, 9, 6509 – 6515. DOI:10.1039/C8SC01889H


  • Substituent Effects in the Silylation of Secondary Alcohols: A Mechanistic Study - M. Marin-Luna, P. Patschinski, H. Zipse, Chem. Eur. J., 2018, 24, 15053 – 15058. DOI:10.1002/chem.201803014

 

  • The phenyl vinyl ether - methanol complex: A model system for quantum chemistry benchmarking – D. Bernhard, F. Dietrich, M. Fatima, C. Perez, H. C. Gottschalk, A. Wuttke, R. A. Mata, M. A. Suhm, M. Schnell, and M. Gerhards, Beilstein J. Org. Chem., 2018, 14, 1642-1654, Thematic Series: Dispersion Interactions. DOI:10.3762/bjoc.14.140

 

  • The effect of dispersion on the structure of diphenyl ether aggregates – F. Dietrich, D. Bernhard, M. Fatima, C. Perez, M. Schnell, and M. Gerhards, Angew. Chem. Int. Ed., 2018, 57, 9534- 9537. DOI:10.1002/anie.201801842

 

  • Bethe–Salpeter correlation energies of atoms and molecules – C. Holzer, X. Gui, M. E. Harding, G. Kresse, T. Helgaker, W. Klopper, J. Chem. Phys. 2018, 149, 144106. DOI:10.1063/1.5047030

 

  • Accuracy Assessment of GW Starting Points for Calculating Molecular Excitation Energies Using the Bethe–Salpeter Formalism – X. Gui, C. Holzer and W. Klopper, J. Chem. Theory Comput. 2018, 14, 2127-2136. DOI:10.1021/acs.jctc.8b00014

 

  • Communication: A hybrid Bethe–Salpeter/time-dependent density-functional-theory approach for excitation energies – C. Holzer and W. Klopper, J. Chem. Phys. 2018, 149, 101101. DOI:10.1063/1.5051028

     

  • Evaluation of dispersion type metal···π arene interaction in arylbismuth compounds – an experimental and theoretical study - A.-M. Preda, M. Krasowska, L. Wrobel, P. Kitschke, P. C. Andrews, J. G. MacLellan, L. Mertens, M. Korb, T. Rüffer, H. Lang, A. A. Auer, M. Mehring,  Beilstein J. Org. Chem. 2018, 14, 2125-2145. DOI:10.3762/bjoc.14.187

 

  • Local energy decomposition analysis of hydrogen-bonded dimers within a domain-based pair natural orbital coupled cluster study - A. Altun, F. Neese, G. Bistoni, Beilstein J. Org. Chem. 2018, 14, 919–929. DOI:10.3762/bjoc.14.79

 

  • Distal Weak Coordination of Acetamides in Ruthenium(II)-Catalyzed C–H Activation Processes - Q. Bu, T. Rogge, V. Kotek, L. Ackermann, Angew. Chem. Int. Ed. 2018, 57, 765-768. DOI:10.1002/anie.201711108

 

  • C4-H Indole Functionalisation: Precedent and Prospects - J. Kalepu, P. Gandeepan, L. Ackermann, L. Pilarski, Chem. Sci. 2018, 9, 4203-4216. DOI:10.1039/C7SC05336C

 

  • Electrooxidative Rhodium-Catalyzed C–H/C–H Activation: Electricity as Oxidant for Cross-Dehydrogenative Alkenylation - Y. Qiu, W.-J. Kong, J. Struwe, N. Sauermann, T. Rogge, A Scheremetjew, L. Ackermann, Angew. Chem. Int. Ed. 2018, 57, 5828-5832. DOI: 10.1002/anie.201803342

 

  • Cobalt-Catalyzed C–H Cyanations: Insights into the Reaction Mechanism and the Role of London Dispersion - E. Detmar, V. Müller, D. Zell, L. Ackermann, M. Breugst, Beilstein J. Org. Chem. 2018, 14, 1537–1545.. DOI:10.3762/bjoc.14.130

 

  • Finding the best density functional approximation to describe interaction energies and structures of ionic liquids in molecular dynamics studies - E. Perlt, P. Ray, A. Hansen, F. Malberg, S. Grimme, B. Kirchner, J. Chem. Phys. 2018, 148, 193835. DOI:10.1063/1.5013122

 

  • High‐Level Ab Initio Calculations of Intermolecular Interactions: Heavy Main‐Group Element π‐Interactions - M. Krasowska, W. B. Schneider, M. Mehring and A. A. Auer, Chem. Eur. J., 2018, 24 , 10238. DOI:10.1002/chem.201801758

 

  • Formation of Agostic Structures Driven by London Dispersion - Q. Lu, F. Neese, G. Bistoni, Angew. Chem. Int. Ed., 2018, 57,4760–4764. DOI: 10.1002/anie.201801531

 

  • Dithiocarboxylic Acids: An Old Theme Revisited and Augmented by New Preparative, Spectroscopic and Structural Facts - J. Grote, F. Friedrich, K. Berthold, L. Hericks, B. Neumann, H.-G. Stammler, and N. W. Mitzel, Chem. Eur. J., 2018, 24, 2626 –2633; DOI: 10.1002/chem.201704235

 

  • Regiochemical Control in Triptycene Formation—An Exercise in Subtle Balancing Multiple Factors -  J.-H. Lamm, Y. V. Vishnevskiy, E. Ziemann, B. Neumann, H.-G. Stammler, and N. W. Mitzel, ChemistryOpen, 2018, 7, 111-114; DOI: 10.1002/open.201700196

 

  • The furan microsolvation blind challenge for quantum chemical methods: First steps - H. C. Gottschalk, A. Poblotzki, M. A. Suhm, M. M. Al-Mogren, J. Antony, A. A. Auer, L. Baptista, D. M. Benoit, G. Bistoni, F. Bohle, R. Dahmani, D. Firaha, S. Grimme, A. Hansen, M. E. Harding, M. Hochlaf, C. Holzer, G. Jansen, W. Klopper, W. A. Kopp, L. C. Kröger, K. Leonhard, H. Mouhib, F. Neese, M. N. Pereira, I. S. Ulusoy, A. Wuttke and R. A. Mata, J. Chem. Phys. 2018, 148, 014301; DOI: 10.1063/1.5009011


Publications 2017


 

  • HYDROPHOBE Challenge: A Joint Experimental and Computational Study on the Host–Guest Binding of Hydrocarbons to Cucurbiturils, Allowing Explicit Evaluation of Guest Hydration Free-Energy Contributions - K. I. Assaf, M. Florea, J. Antony, N. M. Henriksen, J. Yin, A. Hansen, Z.-W. Qu, R. Sure, D. Klapstein, M. K. Gilson, S. Grimme, and W. M. Nau, J. Phys. Chem. B, 2017, 121, 11144-11162; DOI: 10.1021/acs.jpcb.7b09175

 

  • Bi- and tridentate silicon based acceptor molecules - J. Horstmann, J.-H. Lamm, T. Strothmann, B. Neumann, H. G. Stammler, N.W. Mitzel, Z. Naturforsch. 2017, 72(6)b, 383-391; DOI: 10.1515/znb-2017-0031.

 

  • Thermodynamics of imidazolium based ionic liquids with cyano containing anions - D. H. Zaitsau, K. Pohako-Esko, S. Arltc, V. N. Emel'yanenko, P. S. Schulz, P. Wasserscheid, A. Schulz, S. P. Verevkin, J. Mol. Liquids. 2017, 248, 86-90; DOI: 10.1016/j.molliq.2017.10.004

 

  • Quasi-relativistic two-component computations of intermolecular dispersion energies — C. Holzer and W. Klopper, Mol. Phys.2017, 115, 2775-2781; DOI: 10.1080/00268976.2017.1317861.

 

  • Communication: Symmetry-adapted perturbation theory with intermolecular induction and dispersion energies from the Bethe–Salpeter equation — C. Holzer and W. Klopper, J. Chem. Phys. 2017, 147, 181101; DOI: 10.1063/1.5007929.

 

  • Tipping the Scales: Spectroscopic Tools for Intermolecular Energy Balances - A. Poblotzki, H. C. Gottschalk, and M. A. Suhm, J. Phys. Chem. Lett., 2017, 8, 5656-5665; DOI: 10.1021/acs.jpclett.7b02337

 

  • The role of dispersion type metal⋯π interaction in the enantiotropic phase transition of two polymorphs of tris-(thienyl)bismuthine - A.-M. 

    Preda, W. B. Schneider, D. Schaarschmidt, H. Lang, L. Mertens, A. A. Auer  and  M. Mehring, Dalton Trans., 2017, 46,13492-13501; DOI: 10.1039/C7DT02567J

 

  • Intramolecular π-π Interactions in Flexibly Linked Partially Fluorinated Bisarenes in the Gas Phase - S. Blomeyer, M. Linnemannstöns, J. H. Nissen, J. Paulus, B. Neumann, H.-G. Stammler, N. W. Mitzel, Angew. Chem. Int. Ed. 2017, 56, 13259-13263; DOI: 10.1002/anie.201707716 ,Angew. Chem. 2017, 129,13443-13447; DOI: 10.1002/ange.201707716

 

  • Gas-phase structure of 1,8-bis[(trimethylsilyl)ethynyl]anthracene: cog-wheel-type vs. independent internal rotation and influence of dispersion interactions - A. A. Otlyotov, J.-H. Lamm, S. Blomeyer, N. W. Mitzel, V. V. Rybkin, Y. A. Zhabanov, N. V. Tverdova, N. I. Giricheva, G. V. Girichev, Phys. Chem. Chem. Phys., 2017, 19, 13093-13100. DOI: 10.1039/c7cp01781b

 

  • Intramolecular London Dispersion Interaction Effects on Gas-Phase and Solid-State Structures of Diamondoid Dimers - A. A. Fokin, T. S. Zhuk, S. Blomeyer, C. Perez, L. V. Chernish, A. E. Pashenko, J. Antony, Y. V. Vishnevskiy, R. J. F. Berger, S. Grimme, C. Logemann, M. Schnell, N. W. Mitzel and P. R. Schreiner, J. Am. Chem. Soc., 2017, 139, 16696-16707.; DOI: 10.1021/jacs.7b07884

 

  • The structure of diphenyl ether-methanol in the electronically excited and ionic ground states: A combined IR/UV spectroscopic and theoretical study - D. Bernhard, C. Holzer, F. Dietrich, A. Stamm, W. Klopper, and M. Gerhards, Chem. Phys. Chem., 2017, 18, 3634 –3641;DOI: 10.1002/cphc.201700722

 

  • Influence of Size, Shape, Heteroatom Content and Dispersive Contributions on Guest Binding in a Coordination Cage - S. Löffler, A. Wuttke, B. Zhang, J. J. Holstein, R. A. Mata, Guido H. Clever, Chem. Commun., 2017, 53, 11933-11936; DOI: 10.1039/C7CC04855F.   

 

  • Alkyl-imidazolium tetrafluoroborates: vapor pressure, thermodynamics of vaporization, and enthalpies of formation - D. H. Zaitsau, A. V. Yermalayeu, T. Schubert, S. P. Verevkin, J. Mol. Liq., 2017, 242, 951 - 957; DOI: 10.1016/j.molliq.2017.07.09

 

  • Controlling the kinetic and thermodynamic stability of cationic clusters by the addition of molecules or counterions - A. Strate, T. Niemann, R. Ludwig, Phys. Chem. Chem. Phys., 2017, 19, 18854 – 18862; DOI: 10.1039/C7CP02227A

 

  • When like charged ions attract in ionic liquids: Controlling the formation of cationic clusters by the interaction strength of the counter ions - A. Strate, T. Niemann, P. Stange, D. Michalik, R. Ludwig, Angew. Chem. Int. Ed., 2017, 56, 496 – 500; Angew. Chem., 2017, 129, 510 – 514; DOI: 10.1002/anie.201609799

 

  • Attenuation of London Dispersion in Dichloromethane Solution - R. Pollice, M. Bot, I. J. Kobylianskii, I. Shenderovich and P. Chen, J. Am. Chem. Soc., 2017, 139 (37), 13126 – 13140; DOI: 10.1021/jacs.7b06997

 

  • Temperature-dependent Dynamics of Push-Pull Rotor Systems based on Acridinylidene Cyanoacetic Esters - M. Krick, J. J. Holstein, A. Wuttke, R. A. Mata, G. H. Clever, Eur. J., Org. Chem., 2017, 34, 5141 – 5146; DOI: 10.1002/ejoc.201700873.

 

  • Extension of the D3 dispersion coefficient model - E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017147, 034112; DOI: 10.1063/1.4993215

 

  • A general intermolecular force field based on tight-binding quantum chemical calculations - S. Grimme, C. Bannwarth, E. Caldeweyher, J. Pisarek and A. Hansen, J. Chem. Phys., 2017, 147, 161708; DOI: 10.1063/1.4991798

 

 

  • Mild Cobalt(III)-Catalyzed Allylative C-F/C-H Functionalizations at Room Temperature - D. Zell, V. Müller, U. Dhawa, M. Bursch, R.R. Presa, S. Grimme, L. Ackermann, Chem. Eur. J., 2017, 23 (5), 12145 – 12148; DOI: 10.1002/chem.201702528

 

  • The Relation between Vaporization Enthalpies and Viscosities: Eyring’s Theory Applied to Selected Ionic Liquids - A.-M. Bonsa, D. Paschek, D. H. Zaitsau, V. N. Emel’yanenko, S. P. Verevkin and R. Ludwig, Chem. Phys. Chem., 2017, 18, 1242 – 1246; DOI: 10.1002/cphc.201700138

 

  • Cold Snapshot of a Molecular Rotary Motor Captured by High-Resolution Rotational Spectroscopy - S. R. Domingos, A. Cnossen, W. J. Buma, W. R. Browne, B. L. Feringa, and M. Schnell, Angew. Chem. Int. Ed., 2017, 129 (37), 11361 – 11364; DOI: 10.1002/ange.201704221


  • Hierarchical Host-Guest Supramolecular Assembly on Dodecaborate-Coated Gold Nanoparticles - K. I. Assaf, A. Hennig, D.-S. Guo and W. M. Nau, Chem. Commun., 2017, 53, 4616 – 4619; DOI: 10.1039/C7CC01507K

 

  • Gold Nanoparticle Aggregation Facilitates a Colorimetric Enzyme Sensing - M. Nilam, A. Hennig, W. M. Nau and K. I. Assaf, Assays. Anal. Methods; 2017, 9, 2784 – 2787; DOI: 10.1039/C7AY00642J

 

  • Visualizing dispersion interactions through the use of local orbital spaces - A. Wuttke and R. A. Mata, J. Comput. Chem., 2017, 38, 15 – 23; DOI: 10.1002/jcc.24508

 

  • Accurate Intermolecular Potential for the C60 Dimer: The Performance  of Different Levels of Quantum Theory - D. I. Sharapa, J. T. Margraf, A. Hesselmann and T. Clark, J. Chem. Theory Comput., 2017, 13, 274; DOI: 10.1021/acs.jctc.6b00869

 

  • Trifluoromethyl: an amphiphilic noncovalent bonding partner - C. Esterhuysen, A. Heßelmann and T. Clark, Chem. Phys. Chem., 2017, 18, 772; DOI: 10.1002/cphc.201700027

 

  • Low scaling random-phase approximation electron correlation method  including exchange interactions using localised orbitals - A. Heßelmann, J. Chem. Phys., 2017, 146, 174110; DOI: 10.1063/1.4981817

 

  • Trapping Experiments on a Trichlorosilanide Anion: a Key Intermediate of Halogenosilane Chemistry - J. Teichmann, M. Bursch, B. Köstler, M. Bolte, H.-W Lerner, S. Grimme and M. Wagner, Inorg. Chem., 2017, 56 (15), 8683 - 8688; DOI: 10.1021/acs.inorgchem.7b00216

 

  • Chemoselectivity in Esterification Reactions – Size Matters after All - J. Helberg, M. Marin-Luna and  H. Zipse, Synthesis, 2017, 49 (15), 3460 - 3470; DOI: 10.1055/s-0036-1588854.

 

  • Measuring Intermolecular Binding Energies by Laser Spectroscopy - R. Knochenmuss, S. Maity, G. Féraud and  S. Leutwyler, Chimia Int. J. Chem., 2017, 71 (1), 7 - 12; DOI: 10.2533/chimia.2017.7

  • Heteroaryl Bismuthines: A Novel Synthetic Concept and Metal···π Heteroarene Interaction - A.-M. Preda, W. B. Schneider, M. Rainer, T. Rüffer, D. Schaarschmidt, H. Lang and M. Mehring, Dalton Trans., 2017, 46, 8269 - 8278; DOI: 10.1039/C7DT01437F

 

  • Heterocyclic bismuth(III) compounds with transannular N→Bi interactions as catalysts for the oxidation of thiophenol to diphenyldisulfideA. M. Toma, C. I. Rat, O. D. Pavel, C. Hardacre, T. Rüffer, H. Lang, M. Mehring, A. D. Silvestru and V. i Pavulescu, Catal. Sci. Technol., 2017, Advanced Article, DOI: 10.1039/C7CY00521K

 

  • Switch of C−H Activation Mechanism for Full Selectivity Control in Cobalt(III)-Catalyzed C−H Alkylations - D. Zell, M. Bursch, V. Müller, S. Grimme and L. Ackermann, Angew. Chem. Int. Ed., 2017, 129 (35), 10514 - 10518; DOI: 10.1002/ange.201704196

 

  • Multi-spectroscopic and theoretical analyses on the diphenyl ether–tert-butyl alcohol complex in the electronic ground and electronically excited state - D. Bernhard, F. Dietrich, M. Fatima, C. Perez, A. Poblotzki, G. Jansen, M. A. Suhm, M. Schnell and M. Gerhards, Phys. Chem. Chem. Phys., 2017,19, 18076 - 18088; DOI: 10.1039/C7CP02967E.

 

  • Synthesis, Structure and Dispersion Interactions in Bis(1,8- naphthalendiyl)distibine - C. Ganesamoorthy, S. Heimann, S. Hölscher, R. Haack, C. Wölper, G. Jansen and S. Schulz, Dalton Trans., 2017, 46, 9227 - 9234; DOI: 10.1039/C7DT02165H.


  • C–F/C–H Functionalization by Manganese(I) Catalysis: Expedient (Per)Fluoro-Allylations and Alkenylations - D. Zell, U. Dhawa, V. Müller, M. Bursch, S. Grimme and L. Ackermann, ACS Catal., 2017, 7, 4209-4213; DOI: 10.1021/acscatal.7b01208

 

  • Ruthenium(II)-catalysed remote C–H alkylations as a versatile platform to meta-decorated arenes - J. Li, K. Korvorapun, S. De Sarkar, T. Rogge, D. J. Burns, S. Warratz and L. Ackermann, Nature Commun. 2017, 8, 15430; DOI: 10.1038/ncomms15430.

 

  • Manganese(I)-Catalyzed Dispersion-Enabled C–H/C–C Activation - T. H. Meyer,' W. Liu,' M. Feldt, A. Wuttke, R. A. Mata and L. Ackermann, Chem. Eur. J., 2017, 23, 5443-5447; DOI: 10.1002/chem.201701191

 

  • Facile access to potent antiviral quinazoline heterocycles with fluorescence properties via merging metal-free domino reactions - F. E. Held, A. A. Guryev, T. Fröhlich, F. Hampel, A. Kahnt, C. Hutterer, M. Steingruber, H. Bahsi, C. von Bojničić-Kninski, D. S. Mattes, T. C. Foertsch, A. Nesterov-Mueller, M. Marschall, S. B. Tsogoeva. Nature Commun., 2017, 8, 15071; DOI: 10.1038/ncomms15071

 

  • Deeper Insight into the Six-Step Domino Reaction of Aldehydes with Malononitrile and Evaluation of Antiviral and Antimalarial Activities of the Obtained Bicyclic Products - C. M. Bock, G. Parameshwarappa, S. Bönisch, W. Bauer, C. Hutterer, M. Leidenberger, O. Friedrich, M. Marschall, B. Kappes, A. Görling, S. B. Tsogoeva,  ChemistryOpen, 2017, 6, 364-374; DOI: 10.1002/open.201700005

 

  • Pair natural orbital and canonical coupled cluster reaction enthalpies involving light to heavy alkali and alkaline earth metals: the importance of sub-valence correlation -

 

  • Treating sub-valence correlation effects in domain based pair natural orbital coupled cluster calculations: an out-of-the-box approach -G. Bistoni, C. Riplinger, Y. Minenkov, L.Cavallo, A. A. Auer, and F. Neese, J. Chem. Theory Comput., 2017, 13 (7), 3220 - 3227; DOI: 10.1021/acs.jctc.7b00352

  • London Dispersion Enables the Shortest Intermolecular Hydrocarbon H•••H Contact - S. Rösel, H. Quanz, C. Logemann, J. Becker, E. Mossou, L. Cañadillas-Delgado, E. Caldeweyher, S. Grimme and P. R. Schreiner, J. Am. Chem. Soc., 2017, 139 (22), 7428–7431; DOI: 10.1021/jacs.7b01879

 

  • Structure and Gas-Phase Thermochemistry of a Pd/Cu Complex: Studies on a Model for Transmetalation Transition States - R. J. Oeschger, P. Chen, J. Am. Chem. Soc., 2017, 139, 1069; DOI: 10.1021/jacs.6b12152

 

  • The Carbon-Nitrogen Bonds in Ammonium Compounds Are Charge Shift Bonds - R. Gershoni-Poranne, P. Chen, Chem. Eur. J., 2017, 23, 4659; DOI: 10.1002/chem.201605987

 

  • A Heterobimetallic Pd-Zn Complex: Study of a d8-d10 Bond in Solid State, in Solution, and in Silico - R. J. Oeschger, P. Chen, Organometallics, 2017, 36 (8), 1465–1468; DOI: 10.1021/acs.organomet.7b00113

 

  • Bismuth···π arene versus bismuth···halide coordination in heterocyclic diorganobismuth(III) compounds with transannular N→Bi interaction - A. Toma, A. Pop, A. Silvestru, T. Rüffer, H. Lang, M. Mehring, Dalton Trans., 2017, 46, 3953-3962; DOI: 10.1039/C7DT00188F


  • Correcting the record: The dimers and trimers of trans-N-methylacetamide - T. Forsting, H. C. Gottschalk, B. Hartwig, M. Mons and M. A. Suhm, Phys. Chem. Chem. Phys., 2017, 19, 10727-10737;   DOI: 10.1039/c6cp07989j [Open Access, CC BY 3.0]

 

  • Sizing the role of London dispersion in the dissociation of all-meta tert-butyl hexaphenylethane - S. Rösel, C. Balestrieri and P. R. Schreiner, Chem. Sci., 2017, 8, 405-410; DOI: 10.1039/C6SC02727J

 

  • Understanding the role of dispersion in Frustrated Lewis Pairs and classical Lewis adducts: a Domain Based Local Pair Natural Orbital Coupled Cluster study - G. Bistoni, A. A. Auer, F. Neese, Chem. Eur. J., 2017, 23, 865; DOI: 10.1002/chem.201604127

 

  • Triazolylidene Ligands Allow Cobalt-Catalyzed C–H/C–O Alkenylations at Ambient Temperature - N. Sauermann, J. Loup, D. Kootz, A. Berkessel and L. Ackermann, Synthesis, 2017, 49 (15),3476 - 3484; DOI: 10.1055/s-0036-1590471.

 

Publications 2016

 

 

  • Pair-eigenstates and mutual alignment of coupled molecular rotors in a magnetic field - K. Sharma and B. Friedrich, Chem. Phys. Phys. Chem., 2016, 18, 13467-13477; DOI: 10.1039/c6cp00390g

 

  • Vaporization, Sublimation Enthalpy and Crystal Structures of Imidazo[1.2-a]pyrazine and Phthalazine - J. S. Chickos, M. M. Contreras, C. Gobble, N. Rath, A. A Samarov, S. P. Verevkin, J. Chem. Eng. Data., 2016, 61 (1), 370-379; DOI: 10.1021/acs.jced.5b00606

 

  • Dispersion and Hydrogen Bonding Rule: Why the Vaporization Enthalpies of Aprotic Ionic Liquids are Significantly Larger than those of Protic Ionic liquids - D. H. Zaitsau, V. N. Emel'yanenko, P. Stange, C. Schick, S. P. Verevkin and  R. Ludwig, Angew. Chem., 2016, 128, 38, 11856-11860; Angew. Chem. Int. Ed., 2016, 55, 11682-11686; DOI: 10.1002/anie.201605633

 

  • Thermodynamics of imidazolium based ionic liquids containing PF6 anion - D. H. Zaitsau, A. V. Yermalayeu, V. N. Emel´yanenko, S. Butler, T. Schubert, S. P. Verevkin, J. Phys. Chem. B, 2016, 120 (32),7949–7957; DOI: 10.1021/acs.jpcb.6b06081


  • High-Affinity Host-Guest Chemistry of Large-Ring Cyclodextrins - K. I. Assaf, D. Gabel, W. Zimmermann and W. M. Nau, Org. Biomol. Chem., 2016, 14, 7702-7706; DOI: 10.1039/C6OB01161F

 

  • Dodecaborate-Functionalized Anchor Dyes for Cyclodextrin-Based Indicator Displacement Applications - K. I. Assaf, O. Suckova, N. Al-Danaf, V. von Glasenapp, D. Gabel and W. M. Nau, Org. Lett., 2016, 18, 932-935; DOI: 10.1021/acs.orglett.5b03611

 

  • Endohedral Dynamics of Push-Pull Rotor-functionalized Cages - M. Krick, J. J. Holstein, C. Würtele, G. H. Clever, Chem. Commun.201652, 10411; DOI: 10.1039/C6CC04155H

 

  • Desymmetrization of an Octahedral Coordination Complex inside a Self-Assembled Exoskeleton - M. D. Johnstone; E. K. Schwarze; J. Ahrens; D. Schwarzer; J. J. Holstein; B. Dittrich; F. M. Pfeffer; G. H. Clever, Chem. Eur. J., 201622, 10791; DOI: 10.1002/chem.201602497

 

  • Molecular energies from an incremental fragmentation method - O. R. Meitei und A. Heßelmann, J. Chem. Phys., 2016, 144, 084109; DOI: 10.1063/1.4942189

 

  • Local Molecular Orbitals from a Projection onto Localized Centers - A. Heßelmann, J. Chem. Theory Comput., 2016, 12, 2720; DOI: 10.1021/acs.jctc.6b00321

 

  • On the stability of cyclophane derivates using a molecular  fragmentation method - O. R. Meitei und A. Heßelmann, Chem. Phys. Chem., 2016, 17, 3863, DOI: 10.1002/cphc.201600942

 

  • Water-induced structural changes in crown ethers from broadband rotational spectroscopy - C. Perez, J. C. Lopez, S. Blanco and M. Schnell, J. Phys. Chem. Lett., 2016, 7 (20), 4053-4058; DOI: 10.1021/acs.jpclett.6b01939

 

  • Communication: Structural locking mediated by a water wire: A high-resolution rotational spectroscopy study on hydrated forms of a chiral biphenyl derivative - S. R. Domingos, C. Perez and M. Schnell, J. Chem. Phys., 2016, 145,  16113; DOI: 10.1063/1.4966584

 

  • Intermolecular dissociation energies of dispersively bound 1-naphthol⋅cycloalkane complexes - S. Maity, P. Ottiger, F. A. Balmer, R. Knochenmuss and S. Leutwyler, J. Chem. Phys., 2016, 145, 244314; DOI: 10.1063/1.4973013

 

  • Accurate dissociation energies of two isomers of the 1-naphthol⋅cyclopropane complex - S. Maity, R. Knochenmuss, C. Holzer, G. Féraud, J. Frey, W. Klopper, and S Leutwyler,  J. Chem. Phys., 2016, 145, 164304; DOI: 10.1063/1.4965821

 

  • Uncovering Key Structural Features of an Enantioselective Peptide-Catalyzed Acylation Utilizing Advanced NMR Techniques - E. Procházková, A. Kolmer, J. Ilgen, M. Schwab, L. Kaltschnee, M. Fredersdorf, V. Schmidts, R. C. Wende, P. R. Schreiner, C. M. Thiele, Angew. Chem. Int. Ed., 2016, 55, 15754; DOI: 10.1002/anie.201608559


  • Decomposition of Intermolecular Interaction Energies within the Local Pair Natural Orbital Coupled Cluster Framework - W. B. Schneider, G. Bistoni, M. Sparta, M. Saitow, C. Riplinger, A. A. Auer and F. Neese, J. Chem. Theory Comput., 2016, 12 (10), 4778–4792; DOI 10.1021/acs.jctc.6b00523

 

  • Explicitly-correlated ring-coupled-cluster-doubles theory: Including exchange for computations on closed-shell systems - A.-S. Hehn, C. Holzer, W. Klopper, Chem. Phys. 2016, 479, 160-169; DOI: 10.1016/j.chemphys.2016.09.030

 

  • Overcoming the Limitations of C−H Activation with Strongly Coordinating N-Heterocycles by Cobalt Catalysis - H. Wang, M. M. Lorion, L. Ackermann, Angew. Chem. Int. Ed. 2016, 55, 10386-10390; DOI: 10.1002/anie.201603260

 

  • Mild C–H/C–C Activation by (Z)-Selective Cobalt-Catalysis - D. Zell, Q. Bu, M. Feldt, L. Ackermann, Angew. Chem. Int. Ed., 2016, 55, 7408-7412; DOI: 10.1002/anie.201601778


  • Ketone-Assisted Ruthenium(II)-Catalyzed C–H Imidation: Access to Primary Aminoketones by Weak Coordination - K. Raghuvanshi, D. Zell, K. Rauch, L. Ackermann, ACS Catal., 2016, 6, 3172–3175; DOI: 10.1021/acscatal.6b00711

 

  • Cobalt-Catalyzed Oxidase C–H/N–H Alkyne Annulation: Mechanistic Insights and Access to anti-Cancer Agents - R. Mei, H. Wang, S. Warratz, S. A. Macgregor, L. Ackermann, Chem. Eur. J., 2016, 22, 6759-6763; DOI: 10.1002/chem.201601101


  • A General Strategy for Nickel-Catalyzed C–H Alkylation of Anilines - Z. Ruan, S. Lackner, L. Ackermann, Angew. Chem. Int. Ed., 2016, 55, 3153-3157; DOI: 10.1002/anie.201510743


  • Single-Component Phosphinous Acid Ruthenium(II) Catalysts for Versatile C–H Activations by Metal-Ligand Cooperation - D. Zell, S. Warratz, D. Gelman, S. J. Garden, L. Ackermann, Chem. Eur. J., 2016, 22, 1248-1252; DOI10.1002/chem.201504851


  • Aromatic embedding wins over classical hydrogen bonding – a multi-spectroscopic approach for the diphenyl ether–methanol complex - C. Medcraft, S. Zinn, M. Schnell, A. Poblotzki, J. Altnöder, M. Heger, M. A. Suhm, D. Bernhard, A. Stamm, F. Dietrich and M. Gerhards, Phys. Chem. Chem. Phys.,  2016, 18, 25975-25983; DOI: 10.1039/c6cp03557d

 

  • Subtle solvation behaviour of a biofuel additive: the methanol complex with 2,5-dimethylfuran - A.Poblotzki, J. Altnöder and M. A. Suhm, Phys. Chem. Chem. Phys.2016, 18, 27265-27271; DOI: 10.1039/c6cp05413g  (Open Access)

 

  • Calculations of magnetically induced current densities: theory and applications - D. Sundholm, H. Fliegel, R. J. F. Berger, WIREs Comput. Mol. Sci., 2016, 6, 639-678; DOI: 10.1002/wcms.1270

 

  • Flexibility unleashed in acyclic monoterpenes: conformational space of citronellal revealed by broadband rotational spectroscopy - S. R. Domingos, C. Pérez, Ch. Medcraft, P. Pinacho and M. Schnell, Phys. Chem. Chem. Phys., 2016, 18, 16682-16689; DOI: 10.1039/c6cp02876d

 

  • High-Resolution Rotational Spectroscopy Study of the Smallest Sugar Dimer: Interplay of Hydrogen Bonds in the Glycolaldehyde Dimer - S. Zinn, Ch. Medcraft, Th. Betz, and M. Schnell, Angew. Chem. Int. Ed., 2016, 55, 5975-5980; DOI: 10.1002/anie.201511077

 

  • A boron-fluorinated tris(pyrazolyl)borate ligand (FTp*) and its mono- and dinuclear copper complexes [Cu(FTp*)2] and [Cu2(FTp*)2]: Synthesis, structures, and DFT calculations – T. Augenstein, F. Dorner, K. Reiter, D. Garnier, W. Klopper, F. Breher, Chem. Eur. J., 2016, 227935-7943; DOI: 10.1002/chem.201504545

 

  • Review: Experimental and Theoretical Determination of Dissociation Energies of Dispersion-Dominated Aromatic Molecular Complexes – J. A. Frey, C. Holzer, W. Klopper, S. Leutwyler, Chem. Rev., 2016, 116, 5614-5641; DOI: 10.1021/acs.chemrev.5b00652

 

  • Review: Dispersion-Corrected Mean-Field Electronic Structure Methods - S. Grimme, A. Hansen, J. G. Brandenburg, C. Bannwarth, Chem. Rev., 2016, 116, 5105-5154; DOI: 10.1021/acs.chemrev.5b00533

 

  • Internal Dynamics and Guest Binding of a Sterically Overcrowded Host - S. Löffler, J. Lübben, A. Wuttke, R. A. Mata, M. John, B. Dittrich, G. H. Clever, Chem. Sci., 2016, 7, 4676-4684; DOI: 10.1039/C6SC00985A


  • The Enantioselective Dakin–West Reaction - Raffael C. Wende, Alexander Seitz, Dominik Niedek, Sören M. M. Schuler, Christine Hofmann, Jonathan Becker, Peter R. Schreiner, Angew. Chem. Int. Ed., 2016, 55, 2719–2723; DOI: 10.1002/anie.201509863

 

  • Generation of Complex Azabicycles and Carbobicycles from Two Simple Compounds in a Single Operation through a Metal-Free Six-Step Domino Reaction - C. M. Bock, G. Parameshwarappa, S. Bönisch, C. Neiss, W. Bauer, F. Hampel, A. Görling, S. B. Tsogoeva Chem. Eur. J., 2016, 22, 5189-5197; DOI: 10.1002/chem.201504798. This work was highlighted on the cover of this issue.

 

  • 1,4-Bis-Dipp/Mes-1,2,4-Triazolylidenes: Carbene Catalysts that Efficiently Overcome Steric Hindrance in the Redox Esterification of α- and β-Substituted α,β-Enals - V. R. Yatham, W. Harnying, D. Kootz, J.-M. Neudörfl, N. E. Schlörer, A. Berkessel, J. Am. Chem. Soc., 2016, 138, 2670-2677; DOI: 10.1021/jacs.5b11796

 

  • Keto-Enol Thermodynamics of Breslow Intermediates - M. Paul, M. Breugst, J.-M. Neudörfl, R. B. Sunoj, A. Berkessel, J. Am. Chem. Soc., 2016, 138, 5044-5051; DOI: 10.1021/jacs.5b13236 

 

  • Wetting Camphor: Multi-Isotopic Substitution Identifies the Complementary Roles of Hydrogen Bonding and Dispersive Forces - Cristóbal Pérez, Anna Krin, Amanda L. Steber, Juan C. López, Zbigniew Kisiel and Melanie Schnell J. Phys. Chem. Lett., 2016, 7, 154-160; DOI: 10.1021/acs.jpclett.5b02541

 

  • Control over the Hydrogen-Bond Docking Site in Anisole by Ring Methylation - H. C. Gottschalk, J. Altnöder, M. Heger, and M. A. Suhm, Angew. Chem. Int. Ed., 2016, 55, 1921-1924; DOI: 10.1002/anie.201508481

 

  • London Dispersion Decisively Contributes to the Thermodynamic Stability of Bulky NHC-Coordinated Main Group Compounds - J. Philipp Wagner and Peter R. Schreiner, J. Chem. Theory Comput., 2016, 12, 231 - 237; DOI: 10.1021/acs.jctc.5b01100

 

Publications 2015

 

  • Supersymmetry and eigensurface topology of the spherical quantum pendulum - B. Schmidt and B. Friedrich, Phys. Rev. A, 2015, 91, 022111; DOI: 10.1103/PhysRevA.91.022111


  • Directional properties of polar paramagnetic molecules subject to congruent electric, magnetic and optical fields - K. Sharma and B. Friedrich, New J. Phys., 2015, 17 (5), 045017; DOI: 10.1088/1367-2630/17/4/045017

 

  • Water Structure Recovery in Chaotropic Anion Recognition: High-Affinity Binding of Dodecaborate Clusters to g-Cyclodextrin - K. I. Assaf, M. S. Ural, F. Pan, T. Georgiev, S. Simova, K. Rissanen, D. Gabel and W. M. Nau, Angew. Chem. Int. Ed., 2015, 54, 6852-6856; Angew. Chem., 2015, 127, 6956-6960; DOI: 10.1002/anie.201412485

 

  • Polarisabilities of long conjugated chain molecules with density  functional response methods: the role of coupled and uncoupled  response - A. Heßelmann, J. Chem. Phys., 2015, 142, 164102; DOI: 10.1063/1.4918680

 

  • Controlling the subtle energy balances in protic ionic liquids: dispersion forces compete with hydrogen bonds - K. Fumino, V. Fossog, P. Stange, R. Hempelmann, R. Ludwig Angew. Chem., 2015, 127, 2792-2795; Angew. Chem. Int. Ed., 2015, 54, 2792-2795; DOI: 10.1002/anie.201411509

 

  • N-Acyl Amino Acid Ligands for Ruthenium(II)-catalyzed meta-C-H tert-Alkylation with Removable Auxiliaries - J. Li, S. Warratz, D. Zell, S. De Sarkar, E. E. Ishikawa, L. Ackermann, J. Am. Chem. Soc., 2015, 137, 13894 - 13901; DOI: 10.1021/jacs.5b08435

 

  • Review: London Dispersion in Molecular Chemistry — Reconsidering Steric Effects - J. Philipp Wagner and Peter R. Schreiner, Angew. Chem. Int. Ed., 2015, 54, 12274–12296; DOI: 10.1002/anie.201503476

  • 1,8-Bis(phenylethynyl)anthracene – gas and solid phase structures - Jan-Hendrik Lamm, Jan Horstmann, Hans-Georg Stammler, Norbert W. Mitzel, Yuriy A. Zhabanov, Natalya V. Tverdova, Arseniy A. Otlyotov, Nina I. Giricheva and Georgiy V. Girichev, Org. Biomol. Chem., 2015, 13, 8893 - 8905; DOI: 10.1039/C5OB01078K

 

  • To π or not to π – how does methanol dock onto anisole? - Matthias Heger, Jonas Altnöder, Anja Poblotzki, and Martin A. Suhm, Phys. Chem. Chem. Phys., 2015, 17, 13045-13052; DOI: 10.1039/C5CP01545F

 

  • The effect of dispersion forces on the interaction energies and far infrared spectra of protic ionic liquids - Ralf Ludwig, Phys. Chem. Chem. Phys., 2015, 17, 13790-13793; DOI: 10.1039/c5cp00885a