SNIC
SUPR
SNIC SUPR
Computational study of organic compounds
Dnr:

SNIC 2018/7-36

Type:

SNAC Small

Principal Investigator:

Rabia Ayub

Affiliation:

Stockholms universitet

Start Date:

2018-07-01

End Date:

2019-07-01

Primary Classification:

10405: Organic Chemistry

Webpage:

Allocation

Abstract

The project primarily concerns mechanistic investigations of the organic reactions by employing DFT and TD-DFT methods using Gaussian software on linux at SNIC. I will investigate structure, electronic properties, and influence of aromaticity in the ground and the lowest excited states (T1 and S1) of molecules. Computational chemistry tools in combination with the organic photochemistry could provide an insight to develop new efficient organic photoreactions. Therefore, computational calculations are needed to understand the ground and excited state potential energy surfaces that will help to elucidate the mechanisms of organic reactions.