Interpretation of Intermolecular Geometric Isotope Effect in Hydrogen Bonds: Nuclear Orbital plus Molecular Orbital Study

Yasuhiro Ikabata; Yutaka Imamura; Hiromi Nakai

doi:10.1021/jp111062n

Interpretation of Intermolecular Geometric Isotope Effect in Hydrogen Bonds: Nuclear Orbital plus Molecular Orbital Study

The Journal of Physical Chemistry A ◽

10.1021/jp111062n ◽

2011 ◽

Vol 115 (8) ◽

pp. 1433-1439 ◽

Cited By ~ 24

Author(s):

Yasuhiro Ikabata ◽

Yutaka Imamura ◽

Hiromi Nakai

Keyword(s):

Hydrogen Bonds ◽

Isotope Effect ◽

Molecular Orbital ◽

Molecular Orbital Study ◽

Orbital Study

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CH/π hydrogen bonds determine the selectivity of the Src homology 2 domain to tyrosine phosphotyrosyl peptides: Anab initiofragment molecular orbital study

Journal of Computational Chemistry ◽

10.1002/jcc.20998 ◽

2008 ◽

Vol 29 (16) ◽

pp. 2656-2666 ◽

Cited By ~ 26

Author(s):

Tomonaga Ozawa ◽

Kosuke Okazaki

Keyword(s):

Hydrogen Bonds ◽

Molecular Orbital ◽

Src Homology 2 ◽

Molecular Orbital Study ◽

Orbital Study ◽

Src Homology ◽

Src Homology 2 Domain

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The importance of CH/π hydrogen bonds in rational drug design: An ab initio fragment molecular orbital study to leukocyte-specific protein tyrosine (LCK) kinase

Bioorganic & Medicinal Chemistry ◽

10.1016/j.bmc.2008.10.041 ◽

2008 ◽

Vol 16 (24) ◽

pp. 10311-10318 ◽

Cited By ~ 37

Author(s):

Tomonaga Ozawa ◽

Eiichi Tsuji ◽

Motoyasu Ozawa ◽

Chiaki Handa ◽

Harunobu Mukaiyama ◽

...

Keyword(s):

Drug Design ◽

Hydrogen Bonds ◽

Ab Initio ◽

Molecular Orbital ◽

Specific Protein ◽

Rational Drug Design ◽

Molecular Orbital Study ◽

Orbital Study ◽

Rational Drug ◽

Lck Kinase

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A database and molecular orbital study of intramolecular strong hydrogen bonds of metal–diglyoxime systems

Acta Crystallographica Section A Foundations of Crystallography ◽

10.1107/s010876739608539x ◽

1996 ◽

Vol 52 (a1) ◽

pp. C353-C353

Author(s):

K. W. McConnell ◽

R. F. See

Keyword(s):

Hydrogen Bonds ◽

Molecular Orbital ◽

Molecular Orbital Study ◽

Orbital Study

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A molecular orbital study of C–H···Cl– and N–H···Cl– hydrogen bonds. Inferences on selected metal complexes and on protein ClC Cl– channels

Comptes Rendus Chimie ◽

10.1016/j.crci.2004.11.042 ◽

2005 ◽

Vol 8 (9-10) ◽

pp. 1584-1609 ◽

Cited By ~ 8

Author(s):

Sandra Defazio ◽

Gabriella Tamasi ◽

Renzo Cini

Keyword(s):

Hydrogen Bonds ◽

Metal Complexes ◽

Molecular Orbital ◽

Molecular Orbital Study ◽

Orbital Study ◽

Cl Channels

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Hydrogen bonding. Part 77. Molecular orbital study of C–H⋯F hydrogen bonds in tetramethylammonium fluoride; potential effects on solid state structure

Journal of Molecular Structure ◽

10.1016/s0022-2860(00)00736-5 ◽

2001 ◽

Vol 560 (1-3) ◽

pp. 179-188 ◽

Cited By ~ 7

Author(s):

K.M. Harmon ◽

S.L. Madeira

Keyword(s):

Hydrogen Bonding ◽

Solid State ◽

Hydrogen Bonds ◽

Molecular Orbital ◽

State Structure ◽

Solid State Structure ◽

Molecular Orbital Study ◽

Orbital Study

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Size-Dependent Hydrogen Bonds of Cluster Ions between Phenol Cation Radicals and Water Molecules: A Molecular Orbital Study

The Journal of Physical Chemistry A ◽

10.1021/jp980468c ◽

1998 ◽

Vol 102 (21) ◽

pp. 3798-3812 ◽

Cited By ~ 24

Author(s):

Suyong Re ◽

Yoshihiro Osamura

Keyword(s):

Hydrogen Bonds ◽

Molecular Orbital ◽

Cluster Ions ◽

Water Molecules ◽

Cation Radicals ◽

Size Dependent ◽

Molecular Orbital Study ◽

Orbital Study

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How Do Strong Hydrogen Bonds Affect the Acidities of Carbon Acids? An ab Initio Molecular Orbital Study

The Journal of Physical Chemistry A ◽

10.1021/jp994259j ◽

2000 ◽

Vol 104 (28) ◽

pp. 6617-6621 ◽

Cited By ~ 8

Author(s):

J. J. Dannenberg ◽

Lilly-Rose Paraskevas ◽

Vanita Sharma

Keyword(s):

Hydrogen Bonds ◽

Ab Initio ◽

Molecular Orbital ◽

Molecular Orbital Study ◽

Orbital Study ◽

Carbon Acids

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Importance of CH/π hydrogen bonds in recognition of the core motif in proline‐recognition domains: An Ab initio fragment molecular orbital study

Journal of Computational Chemistry ◽

10.1002/jcc.21857 ◽

2011 ◽

Vol 32 (13) ◽

pp. 2774-2782 ◽

Cited By ~ 35

Author(s):

Tomonaga Ozawa ◽

Kosuke Okazaki ◽

Kazuo Kitaura

Keyword(s):

Hydrogen Bonds ◽

Ab Initio ◽

Molecular Orbital ◽

Core Motif ◽

Fragment Molecular Orbital ◽

The Core ◽

Molecular Orbital Study ◽

Orbital Study

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ChemInform Abstract: SEMI-EMPIRICAL MOLECULAR ORBITAL STUDY OF THE DIBORONTETRAHYDRIDE MOLECULE

Chemischer Informationsdienst ◽

10.1002/chin.197817007 ◽

1978 ◽

Vol 9 (17) ◽

Author(s):

M. K. DATTA ◽

R. DATTA

Keyword(s):

Molecular Orbital ◽

Molecular Orbital Study ◽

Orbital Study ◽

Semi Empirical

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ChemInform Abstract: MOLECULAR ORBITAL STUDY OF SUBSTITUTED TRIMETHYLENEMETHANE-BIS(PHOSPHINE)PALLADIUM COMPLEXES

Chemischer Informationsdienst ◽

10.1002/chin.198201084 ◽

1982 ◽

Vol 13 (1) ◽

Author(s):

D. J. GORDON ◽

R. F. FENSKE ◽

T. N. NANNINGA ◽

B. M. TROST

Keyword(s):

Molecular Orbital ◽

Palladium Complexes ◽

Molecular Orbital Study ◽

Orbital Study

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