Title:	DFT-calculation on transition metal catalysed reactions
DNr:	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
Keywords:

Abstract

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.