Ontology highlight
ABSTRACT:
SUBMITTER: Zhao J
PROVIDER: S-EPMC5361162 | biostudies-literature | 2017 Mar
REPOSITORIES: biostudies-literature
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]