Investigation of the acidities of transition-metal hydrides

Dnr:

SNIC 2015/4-63

Type:

SNAC Small

Principal Investigator:

Jianguo Liu

Affiliation:

Stockholms universitet

Start Date:

2015-11-19

End Date:

2017-12-01

Primary Classification:

10405: Organisk kemi

Webpage:

http://www.organ.su.se/pga/index.html

Allocation

Abstract

Transition metal hydrides are a common feature in catalysis. Usually they are formed as an intermediate in the reaction. The reactivity of transition-metal hydrides is widely variable. Transtion-metal hydrides reductively eliminate acidic molecules. Acidities of transition-metal hydrides, therefore, also account for ligand effects, that is, ligands complexed to metal centers influence the acidities of transition-metal hydrides, and this in turn can impact catalysis. Density functional theory (DFT) will be used to calculate acidity differences for the key metal hydride complexes involved in hydrogenations.