Investigation of 4n pi singlet fission chromophores
||Investigation of 4n pi singlet fission chromophores|
||NAISS Small Compute|
||Emil Säbb <firstname.lastname@example.org>|
||2023-08-15 – 2024-09-01|
This project will evaluate possible singlet fission chromophores of fundamentally interesting organic molecules via quantum chemical calculations. The organic molecules' ground and excited state aromatic character are interesting because the molecules with 4n+2 pi-electrons are aromatic in their ground state while antiaromatic in their first excited state (according to Baird's rule) and vice versa 4n pi-electron molecules are antiaromatic in their ground state and aromatic in the first excited state. Several 4n pi-electron systems will be evaluated during the project by multiple aromaticity indices (NICS, ACID, MCI, EDDB, etc.). Through these calculations, we plan to reveal new structure-property relationships in this class of organic molecules.