Quantum Chemistry Applied to Asymmetric Biocatalysis and Homogeneous Catalysis
Title: Quantum Chemistry Applied to Asymmetric Biocatalysis and Homogeneous Catalysis
SNIC Project: SNIC 2013/1-315
Project Type: SNAC Medium
Principal Investigator: Fahmi Himo <himo@organ.su.se>
Affiliation: Stockholm University
Duration: 2014-01-01 – 2015-01-01
Classification: 10407 10402 10405
Homepage: http://www.organ.su.se/himo/


Quantum chemistry has today reached the level of efficiency and accuracy that makes it an indispensable tool in chemical research. The most important factor behind this is the development of the density functional theory (DFT) approach. Of course, the nearly exponential advancement in computer power has also a major impact on the field. The aim of this research program is to develop and use accurate state-of-the-art quantum chemical methodology to study catalysis and enantioselectivity in both enzymes of biocatalytic interest and metal-catalyzed reactions. Large models of the enzyme active sites and the organometallic catalysts will be developed and characterized in terms of geometries, spin, oxidation and protonation states and other properties. Full free energy surfaces will be calculated and compared for competing catalytic pathways and the sources of various selectivities will be established. The work will be conducted in close collaboration with experimental groups and the research program will produce large amounts of data that will be of great value for both the theoretical and experimental communities. Although the focus of the research is on fundamental understanding of reaction mechanisms and origins of selectivity, successful outcome will undoubtedly lead to the development of new improved catalysts for industrial processes.