DFT-calculation on transition metal catalysed reactions
Title: |
DFT-calculation on transition metal catalysed reactions |
DNr: |
SNIC 2013/1-320 |
Project Type: |
SNIC Medium Compute |
Principal Investigator: |
Pher Andersson <phera@organ.su.se> |
Affiliation: |
Uppsala universitet |
Duration: |
2013-12-20 – 2015-01-01 |
Classification: |
10405 |
Keywords: |
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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.