DFT-calculation on transition metal catalysed reactions
Title: DFT-calculation on transition metal catalysed reactions
SNIC Project: SNIC 2017/5-17
Project Type: SNIC Small Compute
Principal Investigator: Pher Andersson <phera@organ.su.se>
Affiliation: Stockholms universitet
Duration: 2017-03-14 – 2021-04-01
Classification: 10405
Homepage: http://www.organ.su.se/research/#Research_group3


Enantioselective hydrogenation of alkenes is one of the most powerful methods in stereoselective synthesis. While ruthenium- and rhodium-catalysed asymmetric hydrogenation of chelating olefins have a long history and have become common in both academic and industrial laboratories, unfunctionalized (non-chelating) olefins still represent a challenging class of substrates. During the last few years we and others have developed chiral mimics of Crabtree´s iridium catalyst, which have been successfully applied to the asymmetric hydrogenation of arylalkenes. However, asymmetric hydrogenation is still highly substrate dependent and the development of new efficient catalysts that tolerate a broad range of substrates remains a challenge. In our ongoing research program, we are developing new, highly efficient catalysts for asymmetric hydrogenation of a wide range of olefins, imines and ketones. The proposed research aims towards understanding the reaction mechanism based on DFT calculations of transitions states and intermediates.