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Elaboration and controlling excited state double proton transfer mechanism of 2,5-bis(benzoxazol-2-yl)thiophene-3,4-diol.

ABSTRACT: In the present work, we theoretically illuminate the excited state double proton transfer (ESDPT) process about a novel synthesized system 2,5-bis(benzoxazol-2-yl)thiophene-3,4-diol (BBTD). Minor changes of both structure and charge redistribution deriving from photoexcitation result in obviously different excited state dynamical process. Exploration about our constructed S₁-state potential energy surface (PES) indicates a stepwise ESDPT mechanism for BBTD. In addition, we present a new mechanism about regulating and controlling stepwise ESDPT process via external electric field.

SUBMITTER: Zhao J

PROVIDER: S-EPMC5361162 | biostudies-literature | 2017 Mar

REPOSITORIES: biostudies-literature

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Elaboration and controlling excited state double proton transfer mechanism of 2,5-bis(benzoxazol-2-yl)thiophene-3,4-diol.

Zhao Jinfeng J Zheng Yujun Y

Scientific reports 20170322

In the present work, we theoretically illuminate the excited state double proton transfer (ESDPT) process about a novel synthesized system 2,5-bis(benzoxazol-2-yl)thiophene-3,4-diol (BBTD). Minor changes of both structure and charge redistribution deriving from photoexcitation result in obviously different excited state dynamical process. Exploration about our constructed S<sub>1</sub>-state potential energy surface (PES) indicates a stepwise ESDPT mechanism for BBTD. In addition, we present a n ...[more]

PMID: 28327590

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