Energy decomposition analysis of borazane at the molecular orbital level: Origin of the internal rotation barrier of H3X-YH3.

HIDEAKI UMEYAMA; TAKAO MATSUZAKI

doi:10.1248/cpb.27.1626

Energy decomposition analysis of borazane at the molecular orbital level: Origin of the internal rotation barrier of H3X-YH3.

Chemical and Pharmaceutical Bulletin ◽

10.1248/cpb.27.1626 ◽

1979 ◽

Vol 27 (7) ◽

pp. 1626-1635 ◽

Cited By ~ 4

Author(s):

HIDEAKI UMEYAMA ◽

TAKAO MATSUZAKI

Keyword(s):

Internal Rotation ◽

Molecular Orbital ◽

Decomposition Analysis ◽

Energy Decomposition Analysis ◽

Rotation Barrier ◽

Energy Decomposition ◽

Internal Rotation Barrier

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Internal rotation barrier of the XH 3 YH 3 (X, Y = C or Si) molecules. An energy decomposition analysis study

Chemical Physics Letters ◽

10.1016/j.cplett.2014.07.036 ◽

2014 ◽

Vol 610-611 ◽

pp. 246-250 ◽

Cited By ~ 7

Author(s):

Xin Chang ◽

Peifeng Su ◽

Wei Wu

Keyword(s):

Internal Rotation ◽

Decomposition Analysis ◽

Energy Decomposition Analysis ◽

Rotation Barrier ◽

Energy Decomposition ◽

Analysis Study ◽

Internal Rotation Barrier

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A strong dependence of the CH3 internal rotation barrier on conformation in thioacetic acid: Microwave measurements and an energy decomposition analysis

The Journal of Chemical Physics ◽

10.1063/1.5087718 ◽

2019 ◽

Vol 150 (13) ◽

pp. 134302 ◽

Cited By ~ 3

Author(s):

C. J. Smith ◽

Anna K. Huff ◽

Huaiyu Zhang ◽

Yirong Mo ◽

Kenneth R. Leopold

Keyword(s):

Internal Rotation ◽

Strong Dependence ◽

Decomposition Analysis ◽

Energy Decomposition Analysis ◽

Microwave Measurements ◽

Rotation Barrier ◽

Thioacetic Acid ◽

Energy Decomposition ◽

Internal Rotation Barrier

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VERY DIFFERENT CH3 INTERNAL ROTATION BARRIERS IN THE SYN- AND ANTI- FORMS OF THIOACETIC ACID: MICROWAVE MEASUREMENTS AND ENERGY DECOMPOSITION ANALYSIS

Proceedings of the 73rd International Symposium on Molecular Spectroscopy ◽

10.15278/isms.2018.wh07 ◽

2018 ◽

Author(s):

CJ Smith ◽

Yirong Mo ◽

Huaiyu Zhang ◽

Ken Leopold ◽

Anna Huff

Keyword(s):

Internal Rotation ◽

Decomposition Analysis ◽

Energy Decomposition Analysis ◽

Microwave Measurements ◽

Thioacetic Acid ◽

Energy Decomposition

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An energy decomposition analysis for intermolecular interactions from an absolutely localized molecular orbital reference at the coupled-cluster singles and doubles level

The Journal of Chemical Physics ◽

10.1063/1.3674992 ◽

2012 ◽

Vol 136 (2) ◽

pp. 024103 ◽

Cited By ~ 60

Author(s):

R. Julian Azar ◽

Martin Head-Gordon

Keyword(s):

Molecular Orbital ◽

Intermolecular Interactions ◽

Decomposition Analysis ◽

Coupled Cluster ◽

Energy Decomposition Analysis ◽

Energy Decomposition

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Three-Body Energy Decomposition Analysis Based on the Fragment Molecular Orbital Method

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.0c03085 ◽

2020 ◽

Vol 124 (24) ◽

pp. 4956-4971 ◽

Cited By ~ 1

Author(s):

Dmitri G. Fedorov

Keyword(s):

Molecular Orbital ◽

Decomposition Analysis ◽

Energy Decomposition Analysis ◽

Orbital Method ◽

Molecular Orbital Method ◽

Energy Decomposition ◽

Fragment Molecular Orbital ◽

Three Body ◽

Body Energy

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Examination of the hydrogen-bonding networks in small water clusters (n = 2–5, 13, 17) using absolutely localized molecular orbital energy decomposition analysis

Physical Chemistry Chemical Physics ◽

10.1039/c2cp42522j ◽

2012 ◽

Vol 14 (44) ◽

pp. 15328 ◽

Cited By ~ 52

Author(s):

Erika A. Cobar ◽

Paul R. Horn ◽

Robert G. Bergman ◽

Martin Head-Gordon

Keyword(s):

Hydrogen Bonding ◽

Molecular Orbital ◽

Water Clusters ◽

Decomposition Analysis ◽

Orbital Energy ◽

Energy Decomposition Analysis ◽

Energy Decomposition ◽

Small Water ◽

Molecular Orbital Energy ◽

Hydrogen Bonding Networks

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Nature of the Ru−NO Coordination Bond: Kohn-Sham Molecular Orbital and Energy Decomposition Analysis

ChemistryOpen ◽

10.1002/open.201700028 ◽

2017 ◽

Vol 6 (3) ◽

pp. 410-416 ◽

Cited By ~ 7

Author(s):

Renato P. Orenha ◽

Marcus V. J. Rocha ◽

Jordi Poater ◽

Sérgio E. Galembeck ◽

F. Matthias Bickelhaupt

Keyword(s):

Molecular Orbital ◽

Decomposition Analysis ◽

Coordination Bond ◽

Energy Decomposition Analysis ◽

Energy Decomposition

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Energy Decomposition Analysis in Solution Based on the Fragment Molecular Orbital Method

The Journal of Physical Chemistry A ◽

10.1021/jp209579w ◽

2011 ◽

Vol 116 (1) ◽

pp. 704-719 ◽

Cited By ~ 64

Author(s):

Dmitri G. Fedorov ◽

Kazuo Kitaura

Keyword(s):

Molecular Orbital ◽

Decomposition Analysis ◽

Energy Decomposition Analysis ◽

Orbital Method ◽

Molecular Orbital Method ◽

Energy Decomposition ◽

Fragment Molecular Orbital

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8 Energy decomposition analysis in the context of quantitative molecular orbital theory

Complementary Bonding Analysis ◽

10.1515/9783110660074-008 ◽

2021 ◽

pp. 199-212

Author(s):

Trevor A. Hamlin ◽

Pascal Vermeeren ◽

Célia Fonseca Guerra ◽

F. Matthias Bickelhaupt

Keyword(s):

Molecular Orbital ◽

Decomposition Analysis ◽

Energy Decomposition Analysis ◽

Molecular Orbital Theory ◽

Energy Decomposition ◽

Orbital Theory

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Molecular orbital studies of electron donor-acceptor complexes. 4. Energy decomposition analysis of halo-complexes: ammonia-fluorine, -chlorine, -chlorine fluoride, methanamine-chlorine fluoride, formaldehyde-fluorine, hydrogen fluoride-chlorine fluoride, and fluorine-fluorine

Journal of the American Chemical Society ◽

10.1021/ja00444a004 ◽

1977 ◽

Vol 99 (2) ◽

pp. 330-343 ◽

Cited By ~ 79

Author(s):

Hideaki Umeyama ◽

Keiji Morokuma ◽

Shinichi Yamabe

Keyword(s):

Molecular Orbital ◽

Hydrogen Fluoride ◽

Electron Donor ◽

Decomposition Analysis ◽

Energy Decomposition Analysis ◽

Energy Decomposition ◽

Donor Acceptor

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