Computational study of organic compounds
Title: Computational study of organic compounds
SNIC Project: SNIC 2019/7-39
Project Type: SNIC Small Compute
Principal Investigator: Rabia Ayub <rabia.ayub@kemi.uu.se>
Affiliation: Stockholms universitet
Duration: 2019-07-01 – 2020-07-01
Classification: 10405
Keywords:

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.