Computational quantum chemistry applied to singlet fission and aromaticity
Title: |
Computational quantum chemistry applied to singlet fission and aromaticity |
DNr: |
SNIC 2019/7-19 |
Project Type: |
SNIC Small Compute |
Principal Investigator: |
Ouissam El Bakouri El Farri <oui.elba.1990@gmail.com> |
Affiliation: |
Uppsala universitet |
Duration: |
2019-03-22 – 2021-04-01 |
Classification: |
10402 |
Keywords: |
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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.