An ab Initio MO Study on the Transformation of Acetylene to Vinylidene in the Coordination Sphere of Rhodium(I). The Intra- and Intermolecular Proton Transfer Mechanism

Yasuo Wakatsuki; Nobuaki Koga; Helmut Werner; Keiji Morokuma

doi:10.1021/ja962732q

An ab Initio MO Study on the Transformation of Acetylene to Vinylidene in the Coordination Sphere of Rhodium(I). The Intra- and Intermolecular Proton Transfer Mechanism

Journal of the American Chemical Society ◽

10.1021/ja962732q ◽

1997 ◽

Vol 119 (2) ◽

pp. 360-366 ◽

Cited By ~ 61

Author(s):

Yasuo Wakatsuki ◽

Nobuaki Koga ◽

Helmut Werner ◽

Keiji Morokuma

Keyword(s):

Proton Transfer ◽

Ab Initio ◽

Coordination Sphere ◽

Transfer Mechanism ◽

Intermolecular Proton Transfer ◽

Ab Initio Mo

Download Full-text

Proton transfer between carbon acids and methoxide: Studies in methanol, the gas phase and by ab initio MO calculations

Berichte der Bunsengesellschaft für physikalische Chemie ◽

10.1002/bbpc.19981020341 ◽

1998 ◽

Vol 102 (3) ◽

pp. 567-572 ◽

Cited By ~ 3

Author(s):

Heinz F. Koch ◽

Masaaki Mishima ◽

Han Zuilhof

Keyword(s):

Proton Transfer ◽

Ab Initio ◽

Gas Phase ◽

Mo Calculations ◽

Ab Initio Mo Calculations ◽

Carbon Acids ◽

Ab Initio Mo

Download Full-text

Energetics and Dynamics of Intermolecular Proton-Transfer Processes. 1. Ab Initio Studies of the Potential Energy Surface for the Reaction H3O+ + NH3 .fwdarw. NH4+ + H2O

The Journal of Physical Chemistry ◽

10.1021/j100016a032 ◽

1995 ◽

Vol 99 (16) ◽

pp. 5945-5949 ◽

Cited By ~ 18

Author(s):

Heinz-Hermann Bueker ◽

Einar Uggerud

Keyword(s):

Potential Energy ◽

Proton Transfer ◽

Potential Energy Surface ◽

Ab Initio ◽

Energy Surface ◽

Transfer Processes ◽

Intermolecular Proton Transfer

Download Full-text

Dynamics of the vibrational mode-specific proton transfer reaction NH3+(ν1) + NH3 → NH2 + NH4+: ab initio MO and classical trajectory studies

Chemical Physics ◽

10.1016/0301-0104(96)00205-4 ◽

1996 ◽

Vol 211 (1-3) ◽

pp. 305-312 ◽

Cited By ~ 9

Author(s):

Hiroto Tachikawa

Keyword(s):

Proton Transfer ◽

Ab Initio ◽

Transfer Reaction ◽

Vibrational Mode ◽

Proton Transfer Reaction ◽

Classical Trajectory ◽

Ab Initio Mo

Download Full-text

Ab Initio and Density Functional Theory Study of Keto–Enol Equilibria of Deltic Acid in Gas and Aqueous Solution Phase: A Bimolecular Proton Transfer Mechanism

The Journal of Organic Chemistry ◽

10.1021/jo301575c ◽

2012 ◽

Vol 77 (19) ◽

pp. 8621-8626 ◽

Cited By ~ 7

Author(s):

Jovan M. Tadić ◽

Lai Xu

Keyword(s):

Aqueous Solution ◽

Density Functional Theory ◽

Proton Transfer ◽

Ab Initio ◽

Density Functional ◽

Transfer Mechanism ◽

Solution Phase ◽

Density Functional Theory Study ◽

Functional Theory

Download Full-text

Ab Initio Calculations of the Proton Transfer Mechanism in DyPO4

ECS Meeting Abstracts ◽

10.1149/ma2012-01/8/410 ◽

2012 ◽

Keyword(s):

Proton Transfer ◽

Ab Initio Calculations ◽

Ab Initio ◽

Transfer Mechanism

Download Full-text

Role of Second Coordination Sphere Amino Acid Residues on the Proton Transfer Mechanism of Human Carbonic Anhydrase II (HCA II)

The Journal of Physical Chemistry A ◽

10.1021/jp101515h ◽

2010 ◽

Vol 114 (30) ◽

pp. 7952-7959 ◽

Cited By ~ 6

Author(s):

V. Hakkim ◽

V. Subramanian

Keyword(s):

Amino Acid ◽

Carbonic Anhydrase ◽

Proton Transfer ◽

Coordination Sphere ◽

Transfer Mechanism ◽

Carbonic Anhydrase Ii ◽

Amino Acid Residues ◽

Human Carbonic Anhydrase ◽

Second Coordination Sphere

Download Full-text

Energetics and Dynamics of Intermolecular Proton-Transfer Processes. 2. Ab Initio Direct Dynamics Calculations of the Reaction H3O++ NH3→ NH4++ H2O

The Journal of Physical Chemistry ◽

10.1021/jp960943b ◽

1996 ◽

Vol 100 (38) ◽

pp. 15388-15392 ◽

Cited By ~ 27

Author(s):

Heinz-Hermann Bueker ◽

Trygve Helgaker ◽

Kenneth Ruud ◽

Einar Uggerud

Keyword(s):

Proton Transfer ◽

Ab Initio ◽

Direct Dynamics ◽

Transfer Processes ◽

Intermolecular Proton Transfer

Download Full-text

ChemInform Abstract: Non-Dissociative Proton Transfer in 2-Pyridone-2-Hydroxypyridine. An ab initio MO Study.

ChemInform ◽

10.1002/chin.198735076 ◽

1987 ◽

Vol 18 (35) ◽

Author(s):

M. J. FIELD ◽

I. H. HILLIER

Keyword(s):

Proton Transfer ◽

Ab Initio ◽

Ab Initio Mo

Download Full-text

Ab initio investigation of excited state dual hydrogen bonding interactions and proton transfer mechanism for novel oxazoline compound

Chinese Physics B ◽

10.1088/1674-1056/ab4042 ◽

2019 ◽

Vol 28 (10) ◽

pp. 103105

Author(s):

Yu-Sheng Wang ◽

Min Jia ◽

Qiao-Li Zhang ◽

Xiao-Yan Song ◽

Da-Peng Yang

Keyword(s):

Hydrogen Bonding ◽

Excited State ◽

Proton Transfer ◽

Ab Initio ◽

Transfer Mechanism ◽

Hydrogen Bonding Interactions

Download Full-text

Double-proton transfer mechanism in 1,8-dihydroxydibenzo[a,c]phenazine: a TDDFT and ab initio study

Theoretical Chemistry Accounts ◽

10.1007/s00214-015-1714-7 ◽

2015 ◽

Vol 134 (9) ◽

Cited By ~ 7

Author(s):

Bo Xiao ◽

Jianbo Cheng ◽

Xue-fang Yu

Keyword(s):

Proton Transfer ◽

Ab Initio ◽

Transfer Mechanism ◽

Ab Initio Study ◽

Double Proton Transfer

Download Full-text