Investigations of potential energy surfaces and reaction mechanisms in organic chemistry using density functional theory and ab initio methods
Title: Investigations of potential energy surfaces and reaction mechanisms in organic chemistry using density functional theory and ab initio methods
SNIC Project: SNIC 2020/13-55
Project Type: SNIC Small Compute
Principal Investigator: Peter Dinér <diner@kth.se>
Affiliation: Kungliga Tekniska högskolan
Duration: 2020-07-01 – 2021-07-01
Classification: 10405
Homepage: https://www.kth.se/en/che/divisions/orgkem/research/diner/
Keywords:

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.