Self-Consistent Reaction Field Calculations of Nonequilibrium Solvent Effects on Proton Transfer Processes through Low-Barrier Hydrogen Bonds

M. F. Ruiz-López; A. Oliva; I. Tuñón; J. Bertrán

doi:10.1021/jp983288b

Self-Consistent Reaction Field Calculations of Nonequilibrium Solvent Effects on Proton Transfer Processes through Low-Barrier Hydrogen Bonds

The Journal of Physical Chemistry A ◽

10.1021/jp983288b ◽

1998 ◽

Vol 102 (52) ◽

pp. 10728-10735 ◽

Cited By ~ 8

Author(s):

M. F. Ruiz-López ◽

A. Oliva ◽

I. Tuñón ◽

J. Bertrán

Keyword(s):

Hydrogen Bonds ◽

Proton Transfer ◽

Solvent Effects ◽

Reaction Field ◽

Transfer Processes ◽

Self Consistent ◽

Low Barrier Hydrogen Bonds

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Hydrogen Bonds with Large Proton Polarizability and Proton Transfer Processes in Electrochemistry and Biology

Advances in Chemical Physics ◽

10.1002/9780470141700.ch1 ◽

2007 ◽

pp. 1-217 ◽

Cited By ~ 84

Author(s):

Georg Zundel

Keyword(s):

Hydrogen Bonds ◽

Proton Transfer ◽

Transfer Processes

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Self-consistent reaction field calculations on the proton transfer in ammonia-formic acid systems as a model for hydrogen bonding in amino acids in solution

International Journal of Quantum Chemistry ◽

10.1002/qua.560330105 ◽

1988 ◽

Vol 33 (1) ◽

pp. 41-52 ◽

Cited By ~ 6

Author(s):

Julia Parra-Mouchet ◽

Renato R. Contreras ◽

Arie Aizman

Keyword(s):

Amino Acids ◽

Hydrogen Bonding ◽

Proton Transfer ◽

Formic Acid ◽

Reaction Field ◽

Self Consistent

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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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Theoretical study of the role of low-barrier hydrogen bonds in enzyme catalysis: a model of proton transfer in serine protease

Theoretical Chemistry Accounts ◽

10.1007/s002140100258 ◽

2001 ◽

Vol 106 (3) ◽

pp. 171-177 ◽

Cited By ~ 6

Author(s):

Yongho Kim ◽

Kwang-Hyun Ahn

Keyword(s):

Hydrogen Bonds ◽

Proton Transfer ◽

Serine Protease ◽

Enzyme Catalysis ◽

Theoretical Study ◽

Low Barrier Hydrogen Bonds

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Choosing between alternative MP2 algorithms in the self-consistent reaction field theory of solvent effects

Chemical Physics Letters ◽

10.1016/0009-2614(95)00602-z ◽

1995 ◽

Vol 241 (1-2) ◽

pp. 51-56 ◽

Cited By ~ 63

Author(s):

János G. Ángyán

Keyword(s):

Field Theory ◽

Solvent Effects ◽

The Self ◽

Reaction Field ◽

Self Consistent

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Solvent effects on electron-driven proton-transfer processes: adenine–thymine base pairs

Physical Chemistry Chemical Physics ◽

10.1039/c2cp23890j ◽

2012 ◽

Vol 14 (25) ◽

pp. 8981 ◽

Cited By ~ 46

Author(s):

Monika Dargiewicz ◽

Malgorzata Biczysko ◽

Roberto Improta ◽

Vincenzo Barone

Keyword(s):

Proton Transfer ◽

Solvent Effects ◽

Base Pairs ◽

Transfer Processes ◽

Adenine Thymine

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Solvent effects on the asymmetric Diels?Alder reaction between cyclopentadiene and (?)-menthyl acrylate revisited with the three-layer hybrid local self-consistent field/molecular mechanics/self-consistent reaction field method

Theoretical Chemistry Accounts ◽

10.1007/s00214-004-0581-4 ◽

2004 ◽

Vol 112 (4) ◽

Cited By ~ 13

Author(s):

Y. Moreau ◽

P.-F. Loos ◽

X. Assfeld

Keyword(s):

Molecular Mechanics ◽

Solvent Effects ◽

Field Method ◽

Alder Reaction ◽

Diels Alder ◽

Reaction Field ◽

Diels Alder Reaction ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field

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The Nature of Solid-State N−H···O/O−H···N Tautomeric Competition in Resonant Systems. Intramolecular Proton Transfer in Low-Barrier Hydrogen Bonds Formed by the ···OC−CN−NH··· ⇄ ···HO−CC−NN··· Ketohydrazone−Azoenol System. A Variable-Temperature X-ray Crystallographic and DFT Computational Study

Journal of the American Chemical Society ◽

10.1021/ja020589x ◽

2002 ◽

Vol 124 (45) ◽

pp. 13554-13567 ◽

Cited By ~ 178

Author(s):

Paola Gilli ◽

Valerio Bertolasi ◽

Loretta Pretto ◽

Antonín Lyčka ◽

Gastone Gilli

Keyword(s):

Solid State ◽

Hydrogen Bonds ◽

Proton Transfer ◽

Computational Study ◽

Variable Temperature ◽

Intramolecular Proton Transfer ◽

X Ray ◽

System A ◽

Resonant Systems ◽

Low Barrier Hydrogen Bonds

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Dependence of Calculated NMR Proton Chemical Shifts on Electron Density Properties in Proton-Transfer Processes on Short Strong Hydrogen Bonds

The Journal of Physical Chemistry A ◽

10.1021/jp0466892 ◽

2004 ◽

Vol 108 (52) ◽

pp. 11783-11792 ◽

Cited By ~ 14

Author(s):

Luis F. Pacios ◽

Pedro C. Gómez

Keyword(s):

Hydrogen Bonds ◽

Proton Transfer ◽

Electron Density ◽

Chemical Shifts ◽

Transfer Processes ◽

Proton Chemical Shifts

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Solvent Reorganization and Donor/Acceptor Coupling in Electron-Transfer Processes: Self-Consistent Reaction Field Theory and ab Initio Applications

The Journal of Physical Chemistry ◽

10.1021/j100033a004 ◽

1995 ◽

Vol 99 (33) ◽

pp. 12382-12386 ◽

Cited By ~ 49

Author(s):

Yi-Ping Liu ◽

Marshall D. Newton

Keyword(s):

Field Theory ◽

Electron Transfer ◽

Ab Initio ◽

Reaction Field ◽

Transfer Processes ◽

Self Consistent ◽

Donor Acceptor ◽

Electron Transfer Processes

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