Determination of molecular symmetries by force field calculations and evaluation of symmetric and nonsymmetric conformational transition states avoiding complete point-by-point mapping

Tetrahedron ◽

10.1016/0040-4020(75)87040-2 ◽

1975 ◽

Vol 31 (16) ◽

pp. 1849-1854 ◽

Author(s):

O. Ermer

Keyword(s):

Force Field ◽

Conformational Transition ◽

Transition States ◽

Force Field Calculations ◽

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Conformational Analysis of Vitamin D: NMR and Force Field Calculations

Vitamin D - Biochemical, Chemical and Clinical Aspects Related to Calcium Metabolism ◽

10.1515/9783112327203-012 ◽

1977 ◽

pp. 71-84

Keyword(s):

Vitamin D ◽

Conformational Analysis ◽

Force Field ◽

Force Field Calculations

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Conformation of non-aromatic ring compounds - 89 The conformation of 3-(2,6-dichlorophenyl)glutaric anhydride studied by dynamic proton magnetic resonance and empirical force field calculations

Recueil des Travaux Chimiques des Pays-Bas ◽

10.1002/recl.19740931202 ◽

2010 ◽

Vol 93 (12) ◽

pp. 307-311 ◽

Author(s):

F. J. Koer ◽

D. H. Faber ◽

C. Altona

Keyword(s):

Magnetic Resonance ◽

Force Field ◽

Aromatic Ring ◽

Proton Magnetic Resonance ◽

Force Field Calculations ◽

Glutaric Anhydride ◽

Ring Compounds ◽

Empirical Force Field ◽

Empirical Force Field Calculations

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ChemInform Abstract: EMPIRICAL FORCE FIELD CALCULATIONS FOR BRIDGED ANNULENES

Chemischer Informationsdienst ◽

10.1002/chin.198129078 ◽

1981 ◽

Vol 12 (29) ◽

Author(s):

G. FAVINI ◽

M. SIMONETTA ◽

M. SOTTOCORNOLA ◽

R. TODESCHINI

Keyword(s):

Force Field ◽

Force Field Calculations ◽

Empirical Force Field ◽

Empirical Force Field Calculations

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The molecular structure of S-triazine in the gas phase determined from electron diffraction, infrared/raman data and ab initio force field calculations

Journal of Molecular Structure ◽

10.1016/0022-2860(86)80386-6 ◽

1986 ◽

Vol 147 (3-4) ◽

pp. 321-329 ◽

Author(s):

W. Pyckhout ◽

I. Callaerts ◽

C. Van Alsenoy ◽

H.J. Geise ◽

A. Almenningen ◽

...

Keyword(s):

Molecular Structure ◽

Electron Diffraction ◽

Force Field ◽

Ab Initio ◽

Gas Phase ◽

Force Field Calculations

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The form of the normal modes of s-triazine: infrared and Raman spectral analysis and ab initio force field calculations

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/s1386-1425(98)00244-3 ◽

1999 ◽

Vol 55 (5) ◽

pp. 1011-1020 ◽

Author(s):

P.J. Larkin ◽

M.P. Makowski ◽

N.B. Colthup

Keyword(s):

Spectral Analysis ◽

Force Field ◽

Ab Initio ◽

Normal Modes ◽

Force Field Calculations ◽

Raman Spectral ◽

Raman Spectral Analysis

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Empirical force field calculations on sandalwood odor molecules

European Journal of Medicinal Chemistry ◽

10.1016/0223-5234(87)90040-7 ◽

1987 ◽

Vol 22 (5) ◽

pp. 479-480 ◽

Author(s):

Anton Beyer ◽

Peter Wolschann ◽

Armin Becker ◽

Gerhard Buchbauer ◽

Karin Mraz

Keyword(s):

Force Field ◽

Force Field Calculations ◽

Empirical Force Field ◽

Empirical Force Field Calculations

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A Simple Way to Predict the Products of Topochemical Photoreactions on the Basis of Force Field Calculations

Angewandte Chemie International Edition in English ◽

10.1002/anie.199113541 ◽

1991 ◽

Vol 30 (10) ◽

pp. 1354-1356 ◽

Author(s):

Klaus Angermund ◽

Carl Krüger ◽

Matthias Nolte ◽

Ingo Klopp

Keyword(s):

Force Field ◽

Force Field Calculations

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Rotational isomerism, structure and vibrational assignment of methoxyallene: joint IR and Raman investigation and non-empirical MO-SCF and valence force field calculations

Journal of Molecular Structure ◽

10.1016/0022-2860(89)85007-0 ◽

1989 ◽

Vol 196 ◽

pp. 79-99 ◽

Author(s):

Augusto Rastelli ◽

Enzo Gallinella ◽

Marina Burdisso

Keyword(s):

Force Field ◽

Rotational Isomerism ◽

Vibrational Assignment ◽

Force Field Calculations ◽

Valence Force ◽

Valence Force Field ◽

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ChemInform Abstract: CONFORMATIONAL STUDIES ON HUMULENE BY MEANS OF EMPIRICAL FORCE FIELD CALCULATIONS. ROLE OF STABLE CONFORMERS OF HUMULENE IN BIOSYNTHETIC AND CHEMICAL REACTIONS

Chemischer Informationsdienst ◽

10.1002/chin.198030085 ◽

1980 ◽

Vol 11 (30) ◽

Author(s):

H. SHIRAHAMA ◽

E. OSAWA ◽

T. MATSUMOTO

Keyword(s):

Force Field ◽

Chemical Reactions ◽

Force Field Calculations ◽

Conformational Studies ◽

Empirical Force Field ◽

Empirical Force Field Calculations

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The formation and isomerization of 3-amino-2-butenenitrile (diacetonitrile) and its anion, followed by IR spectra, ab initio and DFT force field calculations

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(03)00510-4 ◽

2003 ◽

Vol 636 (1-3) ◽

pp. 167-183 ◽

Author(s):

S.I. Novkova ◽

M.K. Georgieva ◽

Y.I. Binev ◽

Ch.Ts. Petkov ◽

I.G. Binev

Keyword(s):

Force Field ◽

Ab Initio ◽

Force Field Calculations ◽

Ab Initio And Dft

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