Computational study of organic compounds
Title: Computational study of organic compounds
SNIC Project: SNIC 2021/22-654
Project Type: SNIC Small Compute
Principal Investigator: Rabia Ayub <rabiaay1@gmail.com>
Affiliation: Uppsala universitet
Duration: 2021-09-14 – 2022-10-01
Classification: 10405
Keywords:

Abstract

The project primarily concerns mechanistic investigations of the organic reactions and electronic properties of compounds by employing DFT and TD-DFT methods using Gaussian 16 software. I will investigate structure and electronic properties of compounds in their ground and the lowest excited states (T1 and S1). Computational chemistry tools in combination with the organic photochemistry and organic electrochemistry could provide an insight to develop new efficient organic reactions. 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.