Computational quantum chemistry applied to singlet fission and aromaticity
||Computational quantum chemistry applied to singlet fission and aromaticity|
||SNIC Small Compute|
||Ouissam El Bakouri El Farri <firstname.lastname@example.org>|
||2019-03-22 – 2021-04-01|
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.