scholarly journals Density Functional Theory Applied to Excited State Intramolecular Proton Transfer in Imidazole-, Oxazole-, and Thiazole-Based Systems

Molecules ◽  
2018 ◽  
Vol 23 (5) ◽  
pp. 1231 ◽  
Author(s):  
Fabricio de Carvalho ◽  
Maurício Coutinho Neto ◽  
Fernando Bartoloni ◽  
Paula Homem-de-Mello
Keyword(s):  
Density Functional Theory ◽  
Excited State ◽  
Proton Transfer ◽  
Density Functional ◽  
Intramolecular Proton Transfer ◽  
Functional Theory

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

2015 ◽  
Vol 17 (18) ◽  
pp. 11990-11999 ◽  
Author(s):  
Jinfeng Zhao ◽  
Junsheng Chen ◽  
Jianyong Liu ◽  
Mark R. Hoffmann
Keyword(s):  
Density Functional Theory ◽  
Excited State ◽  
Proton Transfer ◽  
Density Functional ◽  
Intramolecular Proton Transfer ◽  
Time Dependent ◽  
Functional Theory ◽  
Double Proton Transfer ◽  
Transfer Mechanisms ◽  
Dependent Density

The excited state intramolecular proton transfer (ESIPT) mechanism of HBO, BBHQ and DHBO have been investigated using time-dependent density functional theory (TDDFT).

The effects of the heteroatom and position on excited-state intramolecular proton transfer of new hydroxyphenyl benzoxazole derivatives: a time-dependent density functional theory study

2019 ◽  
Vol 6 (11) ◽  
pp. 1807-1815 ◽  
Author(s):  
Changming Li ◽  
Wei Guo ◽  
Panwang Zhou ◽  
Zhe Tang
Keyword(s):  
Density Functional Theory ◽  
Excited State ◽  
Proton Transfer ◽  
Density Functional ◽  
Intramolecular Proton Transfer ◽  
Time Dependent ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Dependent Density

The effects of the heteroatom and position on excited-state intramolecular proton transfer (ESIPT) of 2-[4′-(N-4,6-dichloro-1,3,5-triazi-n-2-yl)2′hydroxyphenyl]benzoxazole (4THBO) have been investigated via time-dependent density functional theory studies.

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