Time-dependent density functional theory (TD-DFT) study of the excited state proton transfer in hypoxanthine

2005 ◽  
Vol 105 (4) ◽  
pp. 387-395 ◽  
Author(s):  
M. K. Shukla ◽  
Jerzy Leszczynski
Keyword(s):  
Density Functional Theory ◽  
Excited State ◽  
Proton Transfer ◽  
Density Functional ◽  
Time Dependent ◽  
Dft Study ◽  
Functional Theory ◽  
Td Dft ◽  
Excited State Proton Transfer ◽  
Dependent Density

The investigation of ESPT for 2,8-diphenyl-3,7-dihydroxy-4H,6H-pyrano[3,2-g]-chromene-4,6-dione: single or double?

RSC Advances ◽  
2015 ◽  
Vol 5 (90) ◽  
pp. 73619-73625 ◽  
Author(s):  
Jinfeng Zhao ◽  
Peng Li
Keyword(s):  
Density Functional Theory ◽  
Excited State ◽  
Proton Transfer ◽  
Density Functional ◽  
Time Dependent ◽  
Functional Theory ◽  
Excited State Proton Transfer ◽  
Tddft Method ◽  
Dependent Density

The dynamic overall perspective of an excited-state proton transfer (ESPT) process for 2,8-diphenyl-3,7-dihydroxy-4H,6H-pyrano[3,2-g]-chromene-4,6-dione (D3HF) is investigated based on a time-dependent density functional theory (TDDFT) method.

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 role played by ethanol in achieving the successive versus simultaneous mechanism of excited-state double proton transfer in dipyrido[2,3-a:3′,2′-i]carbazole

2018 ◽  
Vol 20 (41) ◽  
pp. 26259-26265 ◽  
Author(s):  
Jianhui Han ◽  
Xiaochun Liu ◽  
Hui Li ◽  
Hang Yin ◽  
Huifang Zhao ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Excited State ◽  
Proton Transfer ◽  
Density Functional ◽  
Time Dependent ◽  
Functional Theory ◽  
Double Proton Transfer ◽  
Dependent Density

The excited-state double proton transfer (ESDPT) process of dipyrido[2,3-a:3′,2′-i]carbazole (DPC) in ethanol (EtOH) solvent is investigated using density functional theory (DFT) and time-dependent density functional theory (TDDFT).

Sign in / Sign up

Export Citation Format

Share Document