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 |
DNr: |
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: |
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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.