Investigation of the aromatic character in 4n pi organic molecules
||Investigation of the aromatic character in 4n pi organic molecules|
||NAISS Small Compute|
||Péter József Mayer <email@example.com>|
||2023-03-08 – 2024-04-01|
This project will evaluate the aromaticity 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. During the project, several 4n pi-electron systems will be evaluated 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.