Electronic Structures and Mobilities of 2,2'-diphenyl-5,5'-bithiazole Derivatives
نویسندگان
چکیده
منابع مشابه
Electronic Structures and Mobilities of 2,2'- diphenyl-5,5'-bithiazole Derivatives
Density functional theory calculations were performed on 2,2'-diphenyl-5,5'-bithiazole (DPBT) and its derivatives. The dimer structures of the title compounds were optimized by a density functional theory method with dispersion energy being considered at the wB97XD/LanL2DZ level. Reorganization energies between the switch of neutral molecules and anion radicals, and the electron-transfer coupli...
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ژورنال
عنوان ژورنال: Croatica Chemica Acta
سال: 2017
ISSN: 0011-1643,1334-417X
DOI: 10.5562/cca3088