Geometric Isotope Effect of Various Intermolecular and Intramolecular C−H···O Hydrogen Bonds, Using the Multicomponent Molecular Orbital Method

Taro Udagawa; Takayoshi Ishimoto; Hiroaki Tokiwa; Masanori Tachikawa; Umpei Nagashima

doi:10.1021/jp0615656

Geometric Isotope Effect of Various Intermolecular and Intramolecular C−H···O Hydrogen Bonds, Using the Multicomponent Molecular Orbital Method

The Journal of Physical Chemistry A ◽

10.1021/jp0615656 ◽

2006 ◽

Vol 110 (22) ◽

pp. 7279-7285 ◽

Cited By ~ 45

Author(s):

Taro Udagawa ◽

Takayoshi Ishimoto ◽

Hiroaki Tokiwa ◽

Masanori Tachikawa ◽

Umpei Nagashima

Keyword(s):

Hydrogen Bonds ◽

Isotope Effect ◽

Molecular Orbital ◽

Orbital Method ◽

Molecular Orbital Method

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Charge Clamps of Lysines and Hydrogen Bonds Play Key Roles in the Mechanism to Fix Helix 12 in the Agonist and Antagonist Positions of Estrogen Receptor α: Intramolecular Interactions Studied by theAb InitioFragment Molecular Orbital Method

The Journal of Physical Chemistry B ◽

10.1021/jp411627y ◽

2014 ◽

Vol 118 (19) ◽

pp. 4993-5008 ◽

Cited By ~ 16

Author(s):

Chiduru Watanabe ◽

Kaori Fukuzawa ◽

Shigenori Tanaka ◽

Sachiko Aida-Hyugaji

Keyword(s):

Estrogen Receptor ◽

Hydrogen Bonds ◽

Molecular Orbital ◽

Estrogen Receptor Α ◽

Intramolecular Interactions ◽

Orbital Method ◽

Molecular Orbital Method ◽

Helix 12 ◽

Agonist And Antagonist

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Theoretical analysis of H/D geometric isotope effect on adenine–thymine base pair using multi-component molecular orbital method

Journal of Molecular Structure THEOCHEM ◽

10.1016/j.theochem.2009.02.011 ◽

2009 ◽

Vol 912 (1-3) ◽

pp. 63-66 ◽

Cited By ~ 7

Author(s):

Taro Udagawa ◽

Masanori Tachikawa

Keyword(s):

Theoretical Analysis ◽

Isotope Effect ◽

Molecular Orbital ◽

Base Pair ◽

Orbital Method ◽

Molecular Orbital Method ◽

Adenine Thymine

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First-Principle Calculation on Isotope Effect in KH 2 PO 4 and KD 2 PO 4 of Hydrogen-Bonded Dielectric Materials. Approach with Dynamic Extended Molecular Orbital Method

Ferroelectrics ◽

10.1080/713715956 ◽

2002 ◽

Vol 268 (1) ◽

pp. 3-9 ◽

Cited By ~ 11

Author(s):

Masanori Tachikawa ◽

Takayoshi Ishimoto ◽

Hiroaki Tokiwa ◽

Hirofumi Kasatani ◽

Kiyoshi Deguchi

Keyword(s):

Isotope Effect ◽

Molecular Orbital ◽

Dielectric Materials ◽

Orbital Method ◽

First Principle ◽

Molecular Orbital Method ◽

Principle Calculation ◽

First Principle Calculation ◽

Hydrogen Bonded

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H/D isotope effect in methyl torsional interaction of acetone as calculated by a multicomponent molecular orbital method

The Journal of Chemical Physics ◽

10.1063/1.3028540 ◽

2008 ◽

Vol 129 (21) ◽

pp. 214116 ◽

Cited By ~ 5

Author(s):

Takayoshi Ishimoto ◽

Yasuyuki Ishihara ◽

Hiroyuki Teramae ◽

Masaaki Baba ◽

Umpei Nagashima

Keyword(s):

Isotope Effect ◽

Molecular Orbital ◽

Orbital Method ◽

Molecular Orbital Method

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H∕D isotope effect of methyl internal rotation for acetaldehyde in ground state as calculated from a multicomponent molecular orbital method

The Journal of Chemical Physics ◽

10.1063/1.2917149 ◽

2008 ◽

Vol 128 (18) ◽

pp. 184309 ◽

Cited By ~ 12

Author(s):

Takayoshi Ishimoto ◽

Yasuyuki Ishihara ◽

Hiroyuki Teramae ◽

Masaaki Baba ◽

Umpei Nagashima

Keyword(s):

Internal Rotation ◽

Isotope Effect ◽

Molecular Orbital ◽

Ground State ◽

Orbital Method ◽

Molecular Orbital Method

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Geometrical and Kinetic Isotope Effects on R–H(D)···R Type Intramolecular Hydrogen Bonds (R = CH2, NH, and O) Using a Multi-Component Molecular Orbital Method

Bulletin of the Chemical Society of Japan ◽

10.1246/bcsj.81.820 ◽

2008 ◽

Vol 81 (7) ◽

pp. 820-825 ◽

Cited By ~ 11

Author(s):

Yoko Kikuta ◽

Takayoshi Ishimoto ◽

Umpei Nagashima

Keyword(s):

Hydrogen Bonds ◽

Molecular Orbital ◽

Isotope Effects ◽

Kinetic Isotope Effects ◽

Orbital Method ◽

Molecular Orbital Method ◽

Intramolecular Hydrogen Bonds ◽

Kinetic Isotope ◽

Intramolecular Hydrogen

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Isotope effect of hydrogen and lithium hydride molecules. Application of the dynamic extended molecular orbital method and energy component analysis

Theoretical Chemistry Accounts ◽

10.1007/s002149900086 ◽

2000 ◽

Vol 104 (1) ◽

pp. 29-39 ◽

Cited By ~ 28

Author(s):

Masanori Tachikawa ◽

Yoshihiro Osamura

Keyword(s):

Isotope Effect ◽

Molecular Orbital ◽

Component Analysis ◽

Lithium Hydride ◽

Orbital Method ◽

Molecular Orbital Method ◽

Energy Component

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Isotope effect of hydrated clusters of hydrogen chloride, HCl(H2O)nand DCl(H2O)n(n= 0–4): application of dynamic extended molecular orbital method

Molecular Physics ◽

10.1080/00268979909483065 ◽

1999 ◽

Vol 96 (8) ◽

pp. 1207-1215 ◽

Cited By ~ 22

Author(s):

MASANORI TACHIKAWA ◽

KAZUHIDE MORI ◽

YOSHIHIRO OSAMURA

Keyword(s):

Hydrogen Chloride ◽

Isotope Effect ◽

Molecular Orbital ◽

Orbital Method ◽

Molecular Orbital Method ◽

Hydrated Clusters

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Isotope effect of hydrated clusters of hydrogen chloride, HCl(H2O)n and DCl(H2O) (n=0-4): application of dynamic extended molecular orbital method

Molecular Physics ◽

10.1080/002689799164739 ◽

1999 ◽

Vol 96 (8) ◽

pp. 1207-1215 ◽

Cited By ~ 2

Author(s):

MASANORI TACHIKAWA, KAZUHIDE MORI, YOSHIHIRO

Keyword(s):

Hydrogen Chloride ◽

Isotope Effect ◽

Molecular Orbital ◽

Orbital Method ◽

Molecular Orbital Method ◽

Hydrated Clusters

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Isotope Effect on Hydrogen (Deuterium)-Absorbing Pt Clusters Calculated by the Multi-Component Molecular Orbital Method

Journal of the Physical Society of Japan ◽

10.1143/jpsj.74.3112 ◽

2005 ◽

Vol 74 (11) ◽

pp. 3112-3116 ◽

Cited By ~ 8

Author(s):

Takayoshi Ishimoto ◽

Masanori Tachikawa ◽

Hiroaki Tokiwa ◽

Umpei Nagashima

Keyword(s):

Isotope Effect ◽

Molecular Orbital ◽

Orbital Method ◽

Molecular Orbital Method ◽

Hydrogen Deuterium

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