SNIC
SUPR
SNIC SUPR
small molecule activation by transition metals
Dnr:

SNIC 2017/5-67

Type:

SNAC Small

Principal Investigator:

Xiaoyu Chen

Affiliation:

Kungliga Tekniska högskolan

Start Date:

2017-11-21

End Date:

2018-12-01

Primary Classification:

10407: Theoretical Chemistry

Webpage:

Allocation

Abstract

Using jaguar to calculate the optimised ground state of certain Ruthenium (and other transition metal in the later stage) complexes. It also involves frequency calculation and the search for transition state. These information is then used to completes the catalytic cycle of the given catalysts hence to deepen our understanding in how the functional groups(or structure) on a catalyst can alter its reactivity.