Electronic States of 2,3-Diamino-1,4-naphthoquinone and Its N-Alkylated Derivatives

0521880 - ÚOCHB 2021 RIV US eng J - Článek v odborném periodiku
Wen, Jin - Turowski, M. - Dron, P. I. - Chalupský, Jakub - Grotjahn, R. - Maier, T. M. - Fatur, S. M. - Havlas, Zdeněk - Johnson, J. C. - Kaupp, M. - Michl, Josef
Electronic States of 2,3-Diamino-1,4-naphthoquinone and Its N-Alkylated Derivatives.
Journal of Physical Chemistry C. Roč. 124, č. 1 (2020), s. 60-69. ISSN 1932-7447. E-ISSN 1932-7455
Grant CEP: GA ČR GA15-19143S; GA ČR(CZ) GA19-22806S
Institucionální podpora: RVO:61388963
Klíčová slova: density functional theory * local hybrid functionals * auxiliary basis-sets
Obor OECD: Physical chemistry
Impakt faktor: 4.126, rok: 2020
Způsob publikování: Omezený přístup
https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.9b08955

Diaminoquinones with a captodatively stabilized biradicaloid structure are candidates for singlet fission, but few such compounds are known. We report the solution spectroscopy and photophysics of 1,2,2,3-tetramethy1-2,3-dihydro-1H-naphtho[2,3-d]-imidazole-4,9-dione (1): its steady-state and transient UV-visible absorption, linear dichroism in stretched poly(vinyl alcohol), and magnetic circular dichroism. We also describe the absorption spectra of the stable radical ions 1(center dot+) and 1(center dot-) and of two parent structures, 2,3-diamino-1,4-naphthoquinone (2) and 2,3-bis(methylamino)-1,4-naphthoquinone (3). The spectra are interpreted and electronic transitions are assigned by comparison with the results of density functional theory and MS-CASPT2 calculations.
Trvalý link: http://hdl.handle.net/11104/0306428