Ab initio molecular orbital conformational analysis of prototypical organic systems. 1. Ethylene glycol and 1,2-dimethoxyethane

Journal of the American Chemical Society ◽

10.1021/ja00051a038 ◽

1992 ◽

Vol 114 (25) ◽

pp. 10010-10018 ◽

Author(s):

Mark A. Murcko ◽

Raymond A. DiPaola

Keyword(s):

Ethylene Glycol ◽

Conformational Analysis ◽

Ab Initio ◽

Molecular Orbital ◽

Organic Systems

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Conformational Analysis of the Molecular Complexes of Sodium with Methanol and 1,2-Ethanediol: Photoionization and ab Initio Molecular Orbital Studies

The Journal of Physical Chemistry A ◽

10.1021/jp9838137 ◽

1999 ◽

Vol 103 (16) ◽

pp. 3115-3122 ◽

Author(s):

T.-S. Yeh ◽

T.-M. Su

Keyword(s):

Conformational Analysis ◽

Ab Initio ◽

Molecular Orbital ◽

Molecular Complexes

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Conformational analysis of allyl alcohol. An ab initio molecular orbital study

Journal of Molecular Structure THEOCHEM ◽

10.1016/0166-1280(84)85007-1 ◽

1984 ◽

Vol 108 (3-4) ◽

pp. 229-239 ◽

Author(s):

James Kao ◽

Ted Katz

Keyword(s):

Conformational Analysis ◽

Ab Initio ◽

Molecular Orbital ◽

Allyl Alcohol ◽

Molecular Orbital Study ◽

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ChemInform Abstract: CONFORMATIONAL ANALYSIS OF 1,3-DITHIACYCLOBUTANE. AN AB INITIO MOLECULAR ORBITAL STUDY

Chemischer Informationsdienst ◽

10.1002/chin.197803114 ◽

1978 ◽

Vol 9 (3) ◽

Author(s):

J. KAO

Keyword(s):

Conformational Analysis ◽

Ab Initio ◽

Molecular Orbital ◽

Molecular Orbital Study ◽

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Conformational analysis of chiral alkenes and oxonium ions: ab initio molecular orbital calculations and an improved MM2 force field

Journal of the American Chemical Society ◽

10.1021/ja00013a041 ◽

1991 ◽

Vol 113 (13) ◽

pp. 5006-5017 ◽

Author(s):

Jeffrey L. Broeker ◽

Reinhard W. Hoffmann ◽

K. N. Houk

Keyword(s):

Conformational Analysis ◽

Force Field ◽

Ab Initio ◽

Molecular Orbital ◽

Molecular Orbital Calculations ◽

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Conformational analysis of cis -Δ 1 , -Δ 2 , -Δ 3 and -Δ 4 -tetrahydrophthalic anhydrides by semiempirical and ab initio molecular orbital calculations

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(99)00489-3 ◽

2000 ◽

Vol 528 (1-3) ◽

pp. 219-235 ◽

Author(s):

A.Ben Fredj ◽

S.Ben Rejeb ◽

N. Jaı̈dane ◽

Z.Ben Lakhdar

Keyword(s):

Conformational Analysis ◽

Ab Initio ◽

Molecular Orbital ◽

Molecular Orbital Calculations

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Conformational analysis of 1,2-dimethoxyethane by ab initio molecular orbital and molecular mechanics calculations: stabilization of the TGG' rotamer by the 1,5 CH3/O nonbonding attractive interaction

The Journal of Physical Chemistry ◽

10.1021/j100109a016 ◽

1993 ◽

Vol 97 (7) ◽

pp. 1346-1350 ◽

Author(s):

Seiji Tsuzuki ◽

Tadafumi Uchimaru ◽

Kazutoshi Tanabe ◽

Tsuneo Hirano

Keyword(s):

Conformational Analysis ◽

Ab Initio ◽

Molecular Mechanics ◽

Molecular Orbital ◽

Attractive Interaction ◽

Molecular Mechanics Calculations

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ChemInform Abstract: Conformational Analysis of 1,2:3,4-Diepoxides: ab initio and Semiempirical Molecular-Orbital Calculations.

10.1002/chin.199247036 ◽

2010 ◽

Vol 23 (47) ◽

pp. no-no

Author(s):

M. NIKLES ◽

D. BUR ◽

U. SEQUIN ◽

H. HUBER

Keyword(s):

Conformational Analysis ◽

Ab Initio ◽

Molecular Orbital ◽

Molecular Orbital Calculations ◽

Semiempirical Molecular Orbital

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Conformational analysis of carbonic anhydrase inhibitors using ab initio molecular orbital methods. 1. Rotational isomerism in methane sulfonamide anion, CH 3 -SO 2 -NH −

Theoretical Chemistry Accounts ◽

10.1007/s002140050204 ◽

1997 ◽

Vol 96 (1) ◽

pp. 56-60 ◽

Author(s):

Mark A. Murcko

Keyword(s):

Carbonic Anhydrase ◽

Conformational Analysis ◽

Ab Initio ◽

Molecular Orbital ◽

Rotational Isomerism ◽

Carbonic Anhydrase Inhibitors

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Conformational analysis. 23: A gas-phase electron-diffraction and ab initio molecular orbital investigation of 3-fluoropropan-1-ol. Is there significant internal hydrogen bonding?

Journal of Molecular Structure ◽

10.1016/s0022-2860(01)00546-4 ◽

2001 ◽

Vol 567-568 ◽

pp. 187-196 ◽

Author(s):

Alan D. Richardson ◽

Kenneth Hedberg

Keyword(s):

Hydrogen Bonding ◽

Electron Diffraction ◽

Conformational Analysis ◽

Ab Initio ◽

Gas Phase ◽

Molecular Orbital ◽

Internal Hydrogen ◽

Gas Phase Electron Diffraction

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Ab initio conformational analysis of ethylene glycol and 1,3-propanediol

Journal of Molecular Structure THEOCHEM ◽

10.1016/0166-1280(95)04277-d ◽

1995 ◽

Vol 357 (1-2) ◽

pp. 19-32 ◽

Author(s):

Patrick Bultinck ◽

Andre Goeminne ◽

Dirk Van de Vondel

Keyword(s):

Ethylene Glycol ◽

Conformational Analysis ◽

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