Proton Transfer in the Mono- and the Dihydrated Complexes of HF and HCl: An MP2/6-31+G ab Initio Study in the Self-Consistent Reaction Field Model of Solvation

Christophe Chipot; Leonid G. Gorb; Jean Louis Rivail

doi:10.1021/j100057a012

Proton Transfer in the Mono- and the Dihydrated Complexes of HF and HCl: An MP2/6-31+G ab Initio Study in the Self-Consistent Reaction Field Model of Solvation

The Journal of Physical Chemistry ◽

10.1021/j100057a012 ◽

1994 ◽

Vol 98 (6) ◽

pp. 1601-1607 ◽

Cited By ~ 41

Author(s):

Christophe Chipot ◽

Leonid G. Gorb ◽

Jean Louis Rivail

Keyword(s):

Proton Transfer ◽

Ab Initio ◽

Field Model ◽

The Self ◽

Ab Initio Study ◽

Reaction Field ◽

Self Consistent

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Intramolecular electron correlation in the self-consistent reaction field model of solvation. A MP2/6-31G** ab initio study of the NH3HCl complex

Chemical Physics Letters ◽

10.1016/0009-2614(92)85302-q ◽

1992 ◽

Vol 191 (3-4) ◽

pp. 287-292 ◽

Cited By ~ 39

Author(s):

Christophe Chipot ◽

Daniel Rinaldi ◽

Jean-Louis Rivail

Keyword(s):

Ab Initio ◽

Electron Correlation ◽

Field Model ◽

The Self ◽

Ab Initio Study ◽

Reaction Field ◽

Self Consistent

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Proton transfer in the HCOOH·CH3NH2 complex. Ab initio study with various basis sets and solvent reaction field

Journal of Molecular Structure ◽

10.1016/0022-2860(89)80057-2 ◽

1989 ◽

Vol 198 ◽

pp. 461-473 ◽

Cited By ~ 15

Author(s):

Milan Hodošček ◽

Dušan Hadži

Keyword(s):

Proton Transfer ◽

Ab Initio ◽

Basis Sets ◽

Ab Initio Study ◽

Reaction Field

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The Self-Consistent Reaction Field Model for Molecular Computations in Solution

Theoretical and Computational Models for Organic Chemistry ◽

10.1007/978-94-011-3584-9_5 ◽

1991 ◽

pp. 79-92 ◽

Cited By ~ 14

Author(s):

Jean-Louis Rivail ◽

Daniel Rinaldi ◽

Manuel F. Ruiz-Lopez

Keyword(s):

Field Model ◽

The Self ◽

Reaction Field ◽

Self Consistent ◽

Molecular Computations

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Generalized self-consistent reaction field theory in a multicenter-multipole ab-initio LCGO framework. I. Electronic properties of the water molecule in a Monte Carlo sample of liquid water molecules studied with standard basis sets

Journal de Chimie Physique ◽

10.1051/jcp/1990870875 ◽

1990 ◽

Vol 87 ◽

pp. 875-903 ◽

Cited By ~ 28

Author(s):

O Tapia ◽

F Colonna ◽

JG Angyan

Keyword(s):

Field Theory ◽

Monte Carlo ◽

Water Molecule ◽

Ab Initio ◽

Electronic Properties ◽

Liquid Water ◽

Basis Sets ◽

Water Molecules ◽

Reaction Field ◽

Self Consistent

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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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Proton transfer and tautomerization in 7-hydroxyquinoline⋅(NH3)n clusters: Structure and energetics at the self-consistent field level

The Journal of Chemical Physics ◽

10.1063/1.1342764 ◽

2001 ◽

Vol 114 (8) ◽

pp. 3524-3534 ◽

Cited By ~ 12

Author(s):

Stéphane Coussan ◽

Markus Meuwly ◽

Samuel Leutwyler

Keyword(s):

Proton Transfer ◽

The Self ◽

Consistent Field ◽

Field Level ◽

Self Consistent ◽

Self Consistent Field

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Inclusion of Explicit Solvent Molecules in a Self-Consistent-Reaction Field Model of Solvation

ACS Symposium Series - Modeling the Hydrogen Bond ◽

10.1021/bk-1994-0569.ch003 ◽

1994 ◽

pp. 22-35 ◽

Cited By ~ 13

Author(s):

T. A. Keith ◽

M. J. Frisch

Keyword(s):

Field Model ◽

Reaction Field ◽

Explicit Solvent ◽

Self Consistent ◽

Solvent Molecules

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ChemInform Abstract: On the Relationship Between Proximity and Reactivity. An ab initio Study of the Flexibility of the OH. + CH4 Hydrogen Abstraction Transition State and a Force-Field Model for the Transition States of Intramolecular Hydrogen Abstractio

ChemInform ◽

10.1002/chin.198840035 ◽

1988 ◽

Vol 19 (40) ◽

Author(s):

A. E. DORIGO ◽

K. N. HOUK

Keyword(s):

Transition State ◽

Force Field ◽

Ab Initio ◽

Field Model ◽

Hydrogen Abstraction ◽

Transition States ◽

Ab Initio Study ◽

Intramolecular Hydrogen ◽

The Relationship

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