Departmental Colloquium - Fahmi Himo: Quantum Chemistry Applied to Asymmetric Biocatalysis and Homogeneous Catalysis

Fahmi Himo

Fahmi Himo from Stockholm University is speaking at this Colloquium.

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Starting time as usual at 15:00, with Coffee and Cake from 14:30. 

 

Abstract

Quantum Chemistry Applied to Asymmetric Biocatalysis and Homogeneous Catalysis

Using density functional theory (DFT) methods it is today possible to routinely and quite accurately treat systems consisting of more than 200 atoms. DFT-calculated energies can be used to rule out or substantiate reaction mechanisms. The energies are also sufficient to satisfactorily reproduce various kinds of selectivities, which usually requires an accuracy of 1-2 kcal/mol in relative transition state energies. These developments have made it possible to model enzyme active sites in a more realistic way and also to tackle increasingly difficult problems in asymmetric homogeneous catalysis.
This talk will give a brief account of the quantum chemical cluster approach used to study enzyme active sites and reaction mechanisms. Recent advancements of this methodology will be discussed and the current status in the field of asymmetric biocatalysis will be assessed. The talk will also discuss recent results in the field of homogeneous catalysis, in which we take advantage of both DFT and kinetics simulations to understand origins of selectivities.

 

Fahmi Himo

Department of Organic Chemistry
Arrhenius Laboratory
Stockholm University
S-10691 Stockholm – Sweden
himo@organ.su.se

Published Mar. 5, 2013 10:31 AM