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.

journal_name

Sci Rep

journal_title

Scientific reports

authors

Zhao J,Zheng Y

doi

10.1038/srep44897

subject

Has Abstract

pub_date

2017-03-22 00:00:00

pages

44897

issn

2045-2322

pii

srep44897

journal_volume

7

pub_type

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