Competitive excited-state single or double proton transfer mechanisms for bis-2,5-(2-benzoxazolyl)-hydroquinone and its derivatives

Zhao, Jinfeng; Chen, Junsheng; Liu, Jianyong; R. Hoffmann, Mark

doi:10.1039/c4cp05651e

Public

Competitive excited-state single or double proton transfer mechanisms for bis-2,5-(2-benzoxazolyl)-hydroquinone and its derivatives

Published in Physical Chemistry Chemical Physics • Jan 1, 2015

Authors:

Jinfeng Zhao

Junsheng Chen

Jianyong Liu

Abstract

The excited state intramolecular proton transfer (ESIPT) mechanisms of 2-(2-hydroxyphenyl)benzoxazole (HBO), bis-2,5-(2-benzoxazolyl)-hydroquinone (BBHQ) and 2,5-bis(5'-tert-butyl-benzoxazol-2'-yl)hydroquinone (DHBO) have been investigated using time-dependent density functional theory (TDDFT). The ...

Subject

Time-dependent density functional theory

Hydroquinone

Excited state

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