A Density Functional Theory Study on the Intramolecular Proton Transfer in the Enzyme Carbonic Anhydrase

2003 ◽  
Vol 107 (23) ◽  
pp. 4652-4660 ◽  
Author(s):  
Hui Chen ◽  
Shuhua Li ◽  
Yuansheng Jiang
Keyword(s):  
Density Functional Theory ◽  
Carbonic Anhydrase ◽  
Proton Transfer ◽  
Density Functional ◽  
Intramolecular Proton Transfer ◽  
Density Functional Theory Study ◽  
Functional Theory

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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