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Artikelaktionen

Acknowledging SPP 1807

Publications 2018

 

  • 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:abs/10.1002/chem.201803014

 

  • Microreview - Molecular Systems for the Quantification of London Dispersion Interactions - M. A. Strauss and H. A. Wegner, Eur. J. Org. Chem., 2018, xx, xxxx-xxxx. |Very Important Paper| DOI:org/10.1002/ejoc.201800970

 

  • 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:dx.doi.org/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:dx.doi.org/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, xx,xx-xx. 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.

 

  • 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