Computational study of organic compounds in ground and excited states
Title: Computational study of organic compounds in ground and excited states
SNIC Project: SNIC 2022/22-881
Project Type: SNIC Small Compute
Principal Investigator: Rabia Ayub <rabiaay1@gmail.com>
Affiliation: RISE Research Institute of Sweden
Duration: 2022-10-01 – 2023-10-01
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 and new materials with fantastic properties. The aim is to tune the electronic properties of compounds theoretically. Therefore, computational calculations are needed to understand the ground and excited state potential energy surfaces that will not only help to elucidate the mechanisms of organic reactions but to design new materials.