Ab initio study on the mechanism of C2H2++NH3 reaction: Efficient charge transfer and proton transfer processes competing with stable complex formation

Qiang Cui; Keiji Morokuma

doi:10.1063/1.476230

Ab initio study on the mechanism of C2H2++NH3 reaction: Efficient charge transfer and proton transfer processes competing with stable complex formation

The Journal of Chemical Physics ◽

10.1063/1.476230 ◽

1998 ◽

Vol 108 (10) ◽

pp. 4021-4030 ◽

Cited By ~ 5

Author(s):

Qiang Cui ◽

Keiji Morokuma

Keyword(s):

Charge Transfer ◽

Complex Formation ◽

Proton Transfer ◽

Ab Initio ◽

Stable Complex ◽

Ab Initio Study ◽

Transfer Processes ◽

Efficient Charge

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Vibrational inelastic and charge transfer processes in H++H2 system: An ab initio study

The Journal of Chemical Physics ◽

10.1063/1.2801858 ◽

2007 ◽

Vol 127 (21) ◽

pp. 214304 ◽

Cited By ~ 22

Author(s):

Saieswari Amaran ◽

Sanjay Kumar

Keyword(s):

Charge Transfer ◽

Ab Initio ◽

Ab Initio Study ◽

Transfer Processes

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Ab initio study of H++H2 collisions: Elastic/inelastic and charge transfer processes

Chemical Physics Letters ◽

10.1016/j.cplett.2007.10.098 ◽

2007 ◽

Vol 449 (4-6) ◽

pp. 358-364 ◽

Cited By ~ 17

Author(s):

A. Saieswari ◽

Sanjay Kumar

Keyword(s):

Charge Transfer ◽

Ab Initio ◽

Ab Initio Study ◽

Transfer Processes

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Ab initio study of the energetics of photoinduced electron and proton transfer processes in a bio-inspired model of photochemical water splitting

Chemical Physics Letters ◽

10.1016/j.cplett.2009.07.098 ◽

2009 ◽

Vol 479 (1-3) ◽

pp. 144-148 ◽

Cited By ~ 11

Author(s):

Andrzej L. Sobolewski ◽

Wolfgang Domcke

Keyword(s):

Proton Transfer ◽

Ab Initio ◽

Water Splitting ◽

Ab Initio Study ◽

Transfer Processes

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A comparative AM1 and ab initio study of the intramolecular proton transfer in tautomeric organic compounds

International Journal of Quantum Chemistry ◽

10.1002/(sici)1097-461x(1996)60:8<1765::aid-qua4>3.0.co;2-w ◽

1996 ◽

Vol 60 (8) ◽

pp. 1765-1773 ◽

Cited By ~ 4

Author(s):

Uko Maran ◽

Mati Karelson ◽

Alan R. Katritzky

Keyword(s):

Proton Transfer ◽

Ab Initio ◽

Organic Compounds ◽

Intramolecular Proton Transfer ◽

Ab Initio Study

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Ab Initio Study of the Carbon-to-Carbon Identity Proton Transfer from Ketene to Its Anion in the Gas Phase

Journal of the American Chemical Society ◽

10.1021/ja003858x ◽

2001 ◽

Vol 123 (10) ◽

pp. 2430-2431 ◽

Cited By ~ 4

Author(s):

Claude F. Bernasconi ◽

Philip J. Wenzel

Keyword(s):

Proton Transfer ◽

Ab Initio ◽

Gas Phase ◽

Ab Initio Study

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Ab initio study of the intramolecular proton transfer in dihydroxyanthraquinones

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(00)00811-3 ◽

2001 ◽

Vol 542 (1-3) ◽

pp. 63-77 ◽

Cited By ~ 20

Author(s):

M.L Ferreiro ◽

J Rodrı́guez-Otero

Keyword(s):

Proton Transfer ◽

Ab Initio ◽

Intramolecular Proton Transfer ◽

Ab Initio Study

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Ab initio study of structure, protonation and complex formation of novel pyrazolone-5 derivatives

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(01)00448-1 ◽

2001 ◽

Vol 571 (1-3) ◽

pp. 45-57 ◽

Cited By ~ 14

Author(s):

M.L. Kuznetsov ◽

A.I. Dement'ev ◽

V.V. Zhornik

Keyword(s):

Complex Formation ◽

Ab Initio ◽

Ab Initio Study

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Ab initio study on the intermolecular interactions between 1,1-diamino-2,2-dinitroethylene and acetylene: Pull effect on complex formation

Computational and Theoretical Chemistry ◽

10.1016/j.comptc.2012.06.028 ◽

2012 ◽

Vol 995 ◽

pp. 49-54 ◽

Cited By ~ 12

Author(s):

V. Venkatesan ◽

B.G. Polke ◽

A.K. Sikder

Keyword(s):

Complex Formation ◽

Ab Initio ◽

Intermolecular Interactions ◽

Ab Initio Study

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Theoretical studies of charge transfer and proton transfer complex formation between 3,5-dinitrobenzic acid and 1,2-dimethylimidazole

10.1063/1.5033256 ◽

2018 ◽

Cited By ~ 2

Author(s):

Ziya Afroz ◽

Mohd. Faizan ◽

Mohammad Jane Alam ◽

Shabbir Ahmad ◽

Afaq Ahmad

Keyword(s):

Charge Transfer ◽

Complex Formation ◽

Proton Transfer ◽

Theoretical Studies

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Charge transfer effect on Raman shifts of aromatic hydrocarbons with three phenyl rings from ab initio study

The Journal of Chemical Physics ◽

10.1063/1.5082792 ◽

2019 ◽

Vol 150 (7) ◽

pp. 074306

Author(s):

Chun-Fang Zhang ◽

Zhong-Bing Huang ◽

Xun-Wang Yan ◽

Hai-Qing Lin

Keyword(s):

Charge Transfer ◽

Ab Initio ◽

Aromatic Hydrocarbons ◽

Transfer Effect ◽

Ab Initio Study ◽

Phenyl Rings

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