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

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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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 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

Physical Chemistry Chemical Physics ◽

10.1039/c8cp05716h ◽

2018 ◽

Vol 20 (41) ◽

pp. 26259-26265 ◽

Cited By ~ 24

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).

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Time-dependent density functional theory study on the excited-state intramolecular proton transfer in salicylaldehyde

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2014.03.078 ◽

2014 ◽

Vol 129 ◽

pp. 280-284 ◽

Cited By ~ 32

Author(s):

Hang Yin ◽

Ying Shi ◽

Ye Wang

Keyword(s):

Density Functional Theory ◽

Excited State ◽

Proton Transfer ◽

Density Functional ◽

Intramolecular Proton Transfer ◽

Time Dependent ◽

Density Functional Theory Study ◽

Functional Theory ◽

Dependent Density

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Intersystem Crossing Pathway in Quinoline–Pyrazole Isomerism: A Time-Dependent Density Functional Theory Study on Excited-State Intramolecular Proton Transfer

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.5b03557 ◽

2015 ◽

Vol 119 (24) ◽

pp. 6269-6274 ◽

Cited By ~ 70

Author(s):

Yu-Hui Liu ◽

Sheng-Cheng Lan ◽

Chaoyuan Zhu ◽

Sheng-Hsien Lin

Keyword(s):

Density Functional Theory ◽

Excited State ◽

Proton Transfer ◽

Density Functional ◽

Intramolecular Proton Transfer ◽

Time Dependent ◽

Intersystem Crossing ◽

Density Functional Theory Study ◽

Functional Theory ◽

Dependent Density

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Excited state intramolecular proton transfer and substituent effect of 10-hydroxybenzo[h]quinoline: A time-dependent density functional theory study

Computational and Theoretical Chemistry ◽

10.1016/j.comptc.2014.02.019 ◽

2014 ◽

Vol 1034 ◽

pp. 80-84 ◽

Cited By ~ 14

Author(s):

Shuo Chai ◽

Shu-Lin Cong

Keyword(s):

Density Functional Theory ◽

Excited State ◽

Proton Transfer ◽

Substituent Effect ◽

Density Functional ◽

Intramolecular Proton Transfer ◽

Time Dependent ◽

Density Functional Theory Study ◽

Functional Theory ◽

Dependent Density

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Excited-state intramolecular proton transfer mechanism for 2-(quinolin-2-yl)-3-hydroxychromone: A detailed time-dependent density functional theory study

Journal of Molecular Liquids ◽

10.1016/j.molliq.2018.03.094 ◽

2018 ◽

Vol 260 ◽

pp. 447-457 ◽

Cited By ~ 4

Author(s):

Yingying Yang ◽

Zhe Tang ◽

Panwang Zhou ◽

Yutai Qi ◽

Yi Wang ◽

...

Keyword(s):

Density Functional Theory ◽

Excited State ◽

Proton Transfer ◽

Density Functional ◽

Intramolecular Proton Transfer ◽

Transfer Mechanism ◽

Time Dependent ◽

Density Functional Theory Study ◽

Functional Theory ◽

Dependent Density

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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

Organic Chemistry Frontiers ◽

10.1039/c9qo00295b ◽

2019 ◽

Vol 6 (11) ◽

pp. 1807-1815 ◽

Cited By ~ 5

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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