Title:	Excited state (anti)aromaticity and Its Application
DNr:	NAISS 2023/22-432
Project Type:	NAISS Small Compute
Principal Investigator:	Preethanuj Preethalayam <preethanuj.preethalayam@kemi.uu.se>
Affiliation:	Uppsala universitet
Duration:	2023-04-12 – 2024-05-01
Classification:	10403
Keywords:

Abstract

Singlet fission in photovoltaics has attracted much attention nowadays to solve the issue of the increase in the energy crisis. Most of the prepared molecules are inclined to photodegradation and their unstable nature. Therefore, new strategies for the design of potential chromophores are highly beneficial. In this project, how to design new molecules and materials with potential photo-physical properties has been explored within photovoltaics. To investigate the details of this, we carried out a thorough theoretical and computational analysis with a particular focus on the extent of aromaticity in the lowest excited states.