The journal of physical chemistry. A
Substituent Positioning Controls the Trade-Off between Charge Transfer and ESIPT Kinetics in Disubstituted HBT Derivatives.
Xue-Fang Yu, Yi-Xing Zhang, Cong-Yue Wang, Yan-Chun Li
Published: 202610.1021/acs.jpca.5c08106
Abstract
The photophysical properties of six disubstituted 2-(2'-hydroxyphenyl)-benzothiazole (HBT) derivatives (diHBT1-6) are systematically investigated using density functional theory (DFT) and TD-DFT with the CAM-B3LYP/TZVP and B3LYP/TZVP levels and RI-CC…
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