Computational quantum chemistry applied to singlet fission and aromaticity
Title: Computational quantum chemistry applied to singlet fission and aromaticity
SNIC Project: SNIC 2019/7-19
Project Type: SNIC Small Compute
Principal Investigator: Ouissam El Bakouri El Farri <ouissam.el.bakouri@kemi.uu.se>
Affiliation: Uppsala universitet
Duration: 2019-03-22 – 2021-04-01
Classification: 10402
Keywords:

Abstract

The project is directed towards aromaticity effects in electronically excited states. I will apply only quantum chemical calculations using DFT/TDDFT. The topic concerns excited state aromaticity and is based on Baird's rule which tells that species with 4npi-electrons are aromatic and those with 4n+2 are antiaromatic in the lowest pipi* excited triplet and singlet states. Two series of processes and properties can be examined and rationalized in terms of excited state aromaticity. In the next I will use calculations to (i) design dyes for singlet fission and (ii) examine the aromaticity properties in the singlet and triplet states.