Quantum Chemical Investigation of Excited State (Anti)Aromaticity and Its effects on Photoreactivity
Title: Quantum Chemical Investigation of Excited State (Anti)Aromaticity and Its effects on Photoreactivity
SNIC Project: SNIC 2020/13-32
Project Type: SNIC Small Compute
Principal Investigator: Jiajie Yan <jiajie.yan@kemi.uu.se>
Affiliation: Uppsala universitet
Duration: 2020-04-14 – 2021-05-01
Classification: 10405
Keywords:

Abstract

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.