Quantum Chemical Investigation of Excited State (Anti)Aromaticity and Its effects on Photoreactivity
||Quantum Chemical Investigation of Excited State (Anti)Aromaticity and Its effects on Photoreactivity|
||SNIC Small Compute|
||Jiajie Yan <firstname.lastname@example.org>|
||2020-04-14 – 2021-05-01|
The project focuses on the aromaticity studies of organic compounds in the electronically excited states. Only quantum chemical calculations using DFT/TD-DFT will be applied. The excited state aromaticity concept is based on Baird's rule, telling that cyclic compounds with 4n pi-electrons are aromatic and those with 4n+2 pi-electrons are antiaromatic, respectively, in their lowest pipi* singlet and triplet excited states. Calculations will be utilized to investigate the excited state (anti)aromaticity effects on photoreactivity of various heterocycles, esp. nitrogen and phosphorus-based ring systems, theoretically assisting the ongoing experimental development of novel photochemical reactions.