A Comprehensive Therotical Investigation of Intramolecular Proton Transfer in the Excited States for Some Newly-designed Diphenylethylene Derivatives Bearing 2-(2-Hydroxy-Phenyl)-Benzotriazole Part |
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Authors: | Hongru Li Lanying Niu Xiaofang Xu Shengtao Zhang Fang Gao |
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Institution: | (1) College of Chemistry and Chemical Engineering, Chongqing University, Chongqing, 400044, China |
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Abstract: | This article presents a comprehensive therotical investigation of excited state intramolecular proton transfer (ESIPT) for
some newly-designed diphenylethylene derivatives containing 2-(2-hydroxy-phenyl)-benzotriazole moiety with various substituted
groups. The calculation shows the structural parameters and Mulliken charges of phototautomers enol (E) and keto (K) of these
compounds exhibit no or tiny changes from S0 to S1. The calculated results suggest that HOMO and LUMO + 1 of the compounds displays excellent overlapping nature, and thus the
absorption and emission could be from the electron transition of HOMO→LUMO + 1. The electron density distribution in the frontier
orbital of E and K are influenced remarkably by various substituted groups in S0 and S1 states. Electron density distribution deficiency in 2-(2-hydroxy-phenyl)-benzotriazole part is observed in L + 1 for these
derivatives. The calculation also suggests the potential energy curves of ESIPT are shown to be a strong relationship with
electron donor-acceptor groups. The absorption spectra, normal emission spectra and ESIPT spectra of the derivatives were
also calculated. |
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