Investigations of potential energy surfaces and reaction mechanisms in organic chemistry using density functional theory and ab initio methods

Dnr:

SNIC 2017/1-137

Type:

SNAC Medium

Principal Investigator:

Peter Dinér

Affiliation:

Kungliga Tekniska högskolan

Start Date:

2017-04-01

End Date:

2018-04-01

Primary Classification:

10405: Organisk kemi

Secondary Classification:

10407: Teoretisk kemi

Webpage:

https://www.kth.se/en/che/divisions/orgkem/research/diner/

Allocation

Abstract

This projects aims to use computational chemistry to better understand reaction mechanisms in organic chemistry. By the use of density functional theory calculation, a better understanding of the structure and reactivity of reactants, intermediates, and product leads to insight in the development of new reactions in organic chemistry. The reactions that will be studied include superacidic alkane activation, catalytic antioxidants, kinetic resolution of racemic alcohols, and organocatalyzed reactions. In addition, we also intend to perform inhibitor docking of potential kinase inhibitors.