Computational study of organic compounds in ground and excited states
||Computational study of organic compounds in ground and excited states|
||SNIC Small Compute|
||Rabia Ayub <email@example.com>|
||RISE Research Institute of Sweden|
||2022-10-01 – 2023-10-01|
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.