SNIC SUPR
Computational quantum chemistry applied to singlet fission and aromaticity
Dnr:

SNIC 2019/7-19

Type:

SNIC Small Compute

Principal Investigator:

Ouissam El Bakouri El Farri

Affiliation:

Uppsala universitet

Start Date:

2019-03-22

End Date:

2020-04-01

Primary Classification:

10402: Physical Chemistry

Webpage:

Allocation

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.