Prof. Jeremy Harvey

Professor Harvey will give the 1^st Liebig-College seminar and lectures on 

"Computational modelling of the kinetics of homogeneous catalysis: Progress and Challenges”

“A Dynamic Perspective on Reaction Mechanisms: From the Gas Phase to Enzymes”

Abstract:

In the first talk, I will describe recent work from our group aimed at exploring the mechanisms of organic and organometallic reactions relevant for catalysis. As well as using standard computational methods to yield insight into the characteristics of individual elementary reaction steps, we have tried to use accurate ab initio methods combined with transition state theory to make predictions concerning the overall kinetic features of the reactions.

Relevant recent papers:
Homologation of Boronic Esters with Organolithium Compounds: A Computational Assessment of Mechanism: S. Essafi, S. Tomasi, V. K. Aggarwal and J. N. Harvey, J. Org. Chem. 2014, 79, 12148.

Computational Kinetics of Cobalt-Catalyzed Alkene Hydroformylation: Laura E. Rush, P. G. Pringle and J. N. Harvey, Angew. Chem. Int. Ed. 2014, 53, 8672.

Computed Ligand Effects on the Oxidative Addition of Phenyl Halides to Phosphine Supported Palladium(0) Catalysts: C. L. McMullin, N. Fey and J. N. Harvey, Dalton Trans. 2014, 43, 13545.

In the second talk, I will discuss recent work in our group aimed at exploring chemical reaction mechanisms using dynamics simulations methods. I will first of all assess the relevance of dynamics methods and their common points with methods based on stationary points on potential energy surfaces and statistical rate theory. Then I will describe some cases where dynamics produces additional insight, for some simple gas-phase reactions such as Cl + CH4 or FeO+ + H2, as well as for some condensed-phase reactions (e.g. opening of an azo-cyclopropene in chiral solvents) and an enzymatic reaction.

Relevant recent papers:
The Dynamics of the Reaction of FeO+ and H2: A Model for Inorganic Oxidation
S. Essafi, D. P. Tew and J. N. Harvey, Angew. Chem. Int. Ed. 2017, in press, DOI: 10.1002/anie.201702009

Prediction of Enhanced Solvent-Induced Enantioselectivity for a Ring Opening with a Bifurcating Reaction Path
B. K. Carpenter, J. N. Harvey and D. R. Glowacki, Phys. Chem. 2015, 17, 8372.