Computational study of organic compounds
||Computational study of organic compounds|
||SNIC Small Compute|
||Rabia Ayub <firstname.lastname@example.org>|
||2019-07-01 – 2020-07-01|
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.