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

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).

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

Physical Chemistry Chemical Physics ◽

10.1039/c4cp05651e ◽

2015 ◽

Vol 17 (18) ◽

pp. 11990-11999 ◽

Cited By ~ 176

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).

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Time-Dependent Density Functional Theory Investigation of Excited State Intramolecular Proton Transfer in Tris(2-hydroxyphenyl)triazasumanene

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.9b10340 ◽

2020 ◽

Vol 124 (7) ◽

pp. 1227-1234 ◽

Cited By ~ 4

Author(s):

Sitanan Sartyoungkul ◽

Masahiro Ehara ◽

Hidehiro Sakurai

Keyword(s):

Density Functional Theory ◽

Excited State ◽

Proton Transfer ◽

Density Functional ◽

Intramolecular Proton Transfer ◽

Time Dependent ◽

Functional Theory ◽

Dependent Density

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

International Journal of Quantum Chemistry ◽

10.1002/qua.20714 ◽

2005 ◽

Vol 105 (4) ◽

pp. 387-395 ◽

Cited By ~ 17

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

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Theoretical investigation on the excited state intramolecular proton transfer in Me 2 N substituted flavonoid by the time-dependent density functional theory method

Chinese Physics B ◽

10.1088/1674-1056/27/5/058201 ◽

2018 ◽

Vol 27 (5) ◽

pp. 058201 ◽

Cited By ~ 3

Author(s):

Hang Yin ◽

Ying Shi

Keyword(s):

Density Functional Theory ◽

Excited State ◽

Proton Transfer ◽

Density Functional ◽

Density Functional Theory Method ◽

Intramolecular Proton Transfer ◽

Time Dependent ◽

Theory Method ◽

Functional Theory ◽

Dependent Density

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Accurate description of excited state intramolecular proton transfer that involves zwitterionic state using optimally tuned range-separated time-dependent density functional theory

International Journal of Quantum Chemistry ◽

10.1002/qua.25618 ◽

2018 ◽

Vol 118 (15) ◽

pp. e25618 ◽

Cited By ~ 13

Author(s):

Panwang Zhou ◽

Li Zhao

Keyword(s):

Density Functional Theory ◽

Excited State ◽

Proton Transfer ◽

Density Functional ◽

Intramolecular Proton Transfer ◽

Time Dependent ◽

Accurate Description ◽

Functional Theory ◽

Dependent Density

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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 ◽

10.1039/c5ra14601a ◽

2015 ◽

Vol 5 (90) ◽

pp. 73619-73625 ◽

Cited By ~ 71

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.

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