Electron Transfer Mechanism of Substituted Benzimidazoles: Dimer Switching, Oscillations, and Search for Singlet Fission Properties

0475617 - ÚOCHB 2018 RIV US eng J - Článek v odborném periodiku
Plutnar, Jan - Hromadová, Magdaléna - Fanelli, N. - Ramešová, Šárka - Havlas, Zdeněk - Pospíšil, Lubomír
Electron Transfer Mechanism of Substituted Benzimidazoles: Dimer Switching, Oscillations, and Search for Singlet Fission Properties.
Journal of Physical Chemistry C. Roč. 121, č. 18 (2017), s. 9963-9969. ISSN 1932-7447. E-ISSN 1932-7455
Grant CEP: GA ČR(CZ) GA16-03085S; GA ČR GA15-19143S
Institucionální podpora: RVO:61388963 ; RVO:61388955
Klíčová slova: correlated molecular calculations * Gaussian basis sets * reduction
Obor OECD: Physical chemistry
Impakt faktor: 4.484, rok: 2017

Reduction and oxidation of 4,7-dimethyl-1,3-dimethoxybenzimidatolium cation (1) and the related dihydroxy analogue (2) were investigated by electrochemical and in, situ spectroelectrochemical methods. Quantum chemical Methods were applied to UV-vis spectra in native, reduced, and: oxidized forms. Compounds were searched for possible formation of a cation radical and a dication radical suitable for the singlet fission effect. Indeed 1 yields by oxidation the target quinoidal structure. However, the reduction step for both compounds' is coupled with. very fast dimerization and prevents obtaining a stable target form. The complex mechanism of the reduction process yields electrochemical current oscillation. Estimation of the maximum Ljapunov exponent proves characteristics of the deterministic chaos.
Trvalý link: http://hdl.handle.net/11104/0272290