Conformational Study of Acyclic Alcohols by NMR Spectroscopic Analysis, Molecular Force Field and Ab Initio Calculations

Bulletin of the Chemical Society of Japan ◽

10.1246/bcsj.59.3125 ◽

1986 ◽

Vol 59 (10) ◽

pp. 3125-3130 ◽

Author(s):

Kazuhisa Abe ◽

Kohichi Ito ◽

Hiroko Suezawa ◽

Minoru Hirota ◽

Motohiro Nishio

Keyword(s):

Force Field ◽

Ab Initio Calculations ◽

Ab Initio ◽

Spectroscopic Analysis ◽

Conformational Study ◽

Molecular Force ◽

Molecular Force Field

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Syn—gauche equilibrium of methyl vinyl sulphide studied by the combined use of microwave and raman spectroscopy, electron diffraction, and molecular force field and ab initio calculations

Journal of Molecular Structure ◽

10.1016/0022-2860(79)80236-7 ◽

1979 ◽

Vol 57 ◽

pp. 105-121 ◽

Author(s):

S. Samdal ◽

H.M. Seip ◽

T. Torgrimsen

Keyword(s):

Raman Spectroscopy ◽

Electron Diffraction ◽

Force Field ◽

Ab Initio Calculations ◽

Ab Initio ◽

Methyl Vinyl ◽

Molecular Force ◽

Combined Use ◽

Molecular Force Field

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Constraints on the values of force constants for molecular force field models based on ab initio calculations

Journal of Molecular Structure ◽

10.1016/s0022-2860(96)09506-3 ◽

1997 ◽

Vol 410-411 ◽

pp. 457-461 ◽

Author(s):

G.M. Kuramshina ◽

F. Weinhold

Keyword(s):

Force Field ◽

Ab Initio Calculations ◽

Ab Initio ◽

Force Constants ◽

Molecular Force ◽

Molecular Force Field

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Ab initio calculations of molecular and electronic structure of disilane. I. Molecular force field and vibrational spectrum

Chemical Physics ◽

10.1016/0301-0104(91)90030-w ◽

1991 ◽

Vol 149 (3) ◽

pp. 311-318 ◽

Author(s):

Antonio Márquez ◽

Javier Fernández Sanz ◽

Michel Gelizé ◽

Alain Dargelos

Keyword(s):

Electronic Structure ◽

Vibrational Spectrum ◽

Force Field ◽

Ab Initio Calculations ◽

Ab Initio ◽

Molecular Force ◽

Molecular Force Field ◽

Molecular And Electronic Structure

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Chapter 11. Joint treatment of ab initio and experimental data in molecular force field calculations with Tikhonov's method of regularization

Inverse Problems of Vibrational Spectroscopy ◽

10.1515/9783110943269.259 ◽

2014 ◽

Keyword(s):

Experimental Data ◽

Force Field ◽

Ab Initio ◽

Force Field Calculations ◽

Molecular Force ◽

Method Of Regularization ◽

Molecular Force Field ◽

Joint Treatment

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Joint treatment of ab initio and experimental data in molecular force field calculations with Tikhonov’s method of regularization

The Journal of Chemical Physics ◽

10.1063/1.466619 ◽

1994 ◽

Vol 100 (2) ◽

pp. 1414-1424 ◽

Author(s):

G. M. Kuramshina ◽

F. Weinhold ◽

I. V. Kochikov ◽

A. G. Yagola ◽

Yu. A. Pentin

Keyword(s):

Experimental Data ◽

Force Field ◽

Ab Initio ◽

Force Field Calculations ◽

Molecular Force ◽

Method Of Regularization ◽

Molecular Force Field ◽

Joint Treatment

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Vibrational Analysis of Nucleic Acids. 2. Ab Initio Calculation of the Molecular Force Field and Normal Modes of Dimethyl Phosphate

The Journal of Physical Chemistry ◽

10.1021/j100031a039 ◽

1995 ◽

Vol 99 (31) ◽

pp. 12054-12062 ◽

Author(s):

Yifu Guan ◽

Godwin S.-C. Choy ◽

Rainer Glaser ◽

George J. Thomas

Keyword(s):

Nucleic Acids ◽

Force Field ◽

Ab Initio ◽

Ab Initio Calculation ◽

Normal Modes ◽

Vibrational Analysis ◽

Dimethyl Phosphate ◽

Molecular Force ◽

Molecular Force Field

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Vibrational spectra of methylstannane: a molecular force field and dipole moment derivatives from ab initio second-order Moeller-Plesset calculations

The Journal of Physical Chemistry ◽

10.1021/j100312a010 ◽

1988 ◽

Vol 92 (1) ◽

pp. 28-33 ◽

Author(s):

C. Pouchan ◽

G. Lespes ◽

A. Dargelos

Keyword(s):

Dipole Moment ◽

Force Field ◽

Ab Initio ◽

Vibrational Spectra ◽

Second Order ◽

Molecular Force ◽

Molecular Force Field

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Millimetre-wave and infrared spectroscopy of Br13 CN: anharmonic force field of cyanogen bromide from spectroscopic data and ab initio calculations

Molecular Physics ◽

10.1080/00268979709482631 ◽

1997 ◽

Vol 90 (3) ◽

pp. 495-497

Author(s):

CLAUDIO ESPOSTI ◽

FILIPPO TAMASSIA ◽

CRISTINA PUZZARINI ◽

RICCARDO TARRONI ◽

ZDENEK ZELINGER

Keyword(s):

Infrared Spectroscopy ◽

Force Field ◽

Ab Initio Calculations ◽

Ab Initio ◽

Spectroscopic Data ◽

Cyanogen Bromide ◽

Millimetre Wave ◽

Anharmonic Force

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Molecular force field evaluation by empirical constraints

Journal de Chimie Physique ◽

10.1051/jcp/1976731051 ◽

1976 ◽

Vol 73 ◽

pp. 1051-1057

Author(s):

Sadao Isotani ◽

Alain J.-P. Alix

Keyword(s):

Force Field ◽

Field Evaluation ◽

Molecular Force ◽

Molecular Force Field

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Configurational Assignment and Conformational Study of Methylglyoxal Bisdimethylhydrazones Derived from the 2-Ethoxypropenal Precursor

Australian Journal of Chemistry ◽

10.1071/ch05309 ◽

2006 ◽

Vol 59 (3) ◽

pp. 211 ◽

Author(s):

Leonid B. Krivdin ◽

Lyudmila I. Larina ◽

Kirill A. Chernyshev ◽

Natalia A. Keiko

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Experimental Measurements ◽

Conformational Study ◽

Configurational Assignment ◽

Out Of Plane ◽

A configurational assignment of the isomeric methylglyoxal bisdimethylhydrazones derived from the 2-ethoxypropenal precursor has been performed based on experimental measurements and high-level ab initio calculations of 1J(C,C) and 1J(C,H) couplings. The results reveal the marked stereochemical dependence upon the orientation of the lone pairs of both nitrogen atoms in different isomers. Methylglyoxal bisdimethylhydrazone is shown to exist in a mixture of the EE and ZE isomers (ca. 75:25), both of which adopt predominant s-trans conformations with minor (up to 8°) out-of-plane deviations.

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