Title:	Utilization of excited-state aromaticity to design ground-state high-spin organic molecules
DNr:	NAISS 2025/22-1094
Project Type:	NAISS Small Compute
Principal Investigator:	Matthew Johnson <matthew.johnson@kemi.uu.se>
Affiliation:	Uppsala universitet
Duration:	2025-08-18 – 2026-09-01
Classification:	10405
Keywords:

Abstract

Excited-state aromaticity (ESA) gives rise to stabilization of 4n pi-electron organic molecules in the excited state, particularly the first excited triplet state (so called Baird's rule). In specific classes of organic molecules, the stabilization provided by ESA is sufficient to invoke a ground-state triplet. This project aims at the design of oligomeric molecules that contain subunits which possess a triplet ground state toward high-spin materials for organic electronics. Throughout the project, we will access a series of molecules which fit our criteria (high-spin ground states) and access the excited-state aromaticity using various aromaticity indices.