A molecular mechanics valence force field for sulfonamides derived by ab initio methods

John B. Nicholas; Robert Vance; Eric Martin; Benjamin J. Burke; A. J. Hopfinger

doi:10.1021/j100177a038

A molecular mechanics valence force field for sulfonamides derived by ab initio methods

The Journal of Physical Chemistry ◽

10.1021/j100177a038 ◽

1991 ◽

Vol 95 (24) ◽

pp. 9803-9811 ◽

Cited By ~ 27

Author(s):

John B. Nicholas ◽

Robert Vance ◽

Eric Martin ◽

Benjamin J. Burke ◽

A. J. Hopfinger

Keyword(s):

Force Field ◽

Ab Initio ◽

Molecular Mechanics ◽

Ab Initio Methods ◽

Valence Force ◽

Valence Force Field

Structure of gaseous methyl acetate as determined by joint analysis of electron diffraction, microwave and infrared spectroscopy, supplemented by a valence force field and constraints from geometry relaxed ab initio calculations

Journal of Molecular Structure ◽

10.1016/0022-2860(86)85005-0 ◽

1986 ◽

Vol 144 (3-4) ◽

pp. 265-279 ◽

Cited By ~ 43

Author(s):

W. Pyckhout ◽

C. Van Alsenoy ◽

H.J. Geise

Keyword(s):

Infrared Spectroscopy ◽

Electron Diffraction ◽

Force Field ◽

Ab Initio Calculations ◽

Ab Initio ◽

Methyl Acetate ◽

Joint Analysis ◽

Valence Force ◽

Valence Force Field

Ab initio generalized valence force field for zeolite modelling 2. Aluminosilicates

Chemical Physics ◽

10.1016/0301-0104(96)00124-3 ◽

1996 ◽

Vol 209 (1) ◽

pp. 41-51 ◽

Cited By ~ 26

Author(s):

Vladimir A.Ermoshin ◽

Konstantin S. Smirnov ◽

Daniel Bougeard

Keyword(s):

Force Field ◽

Ab Initio ◽

Valence Force ◽

Valence Force Field

Ab initio generalized valence force field for zeolite modelling. 1. Siliceous zeolites

Chemical Physics ◽

10.1016/0301-0104(95)00313-4 ◽

1996 ◽

Vol 202 (1) ◽

pp. 53-61 ◽

Cited By ~ 37

Author(s):

Vladimir A. Ermoshin ◽

Konstantin S. Smirnov ◽

Daniel Bougeard

Keyword(s):

Force Field ◽

Ab Initio ◽

Valence Force ◽

Valence Force Field

IR induced conversion of rotamers, matrix spectra, AB initio calculation of conformers, assignment and valence force field of trans glycolic acid

Journal of Molecular Structure ◽

10.1016/0022-2860(86)80300-3 ◽

1986 ◽

Vol 146 ◽

pp. 289-307 ◽

Cited By ~ 35

Author(s):

H. Hollenstein ◽

T.-K. Ha ◽

H.H. Günthard

Keyword(s):

Force Field ◽

Ab Initio ◽

Ab Initio Calculation ◽

Glycolic Acid ◽

Valence Force ◽

Valence Force Field

High Order Ab Initio Valence Force Field with Chemical Pattern Based Parameter Assignment

Journal of Computational Biophysics and Chemistry ◽

10.1142/s2737416521420047 ◽

2021 ◽

Author(s):

Xudong Yang ◽

Chengwen Liu ◽

Pengyu Ren

Keyword(s):

Force Field ◽

Ab Initio ◽

High Order ◽

Valence Force ◽

Valence Force Field ◽

Chemical Pattern

Urey-Bradley force field, valence force field, and ab initio study of intramolecular forces in tri-tert-butylmethane and isobutane

Journal of the American Chemical Society ◽

10.1021/ja00498a006 ◽

1979 ◽

Vol 101 (4) ◽

pp. 813-819 ◽

Cited By ~ 52

Author(s):

Arnold T. Hagler ◽

Peter S. Stern ◽

Shneior Lifson ◽

Sara Ariel

Keyword(s):

Force Field ◽

Ab Initio ◽

Ab Initio Study ◽

Valence Force ◽

Valence Force Field ◽

Intramolecular Forces

Ab initio valence force field calculations for quartz

Physics and Chemistry of Minerals ◽

10.1007/bf00199660 ◽

1990 ◽

Vol 17 (2) ◽

Cited By ~ 40

Author(s):

PaulF. McMillan ◽

AnthonyC. Hess

Keyword(s):

Force Field ◽

Ab Initio ◽

Force Field Calculations ◽

Valence Force ◽

Valence Force Field

ChemInform Abstract: UREY-BRADLEY FORCE FIELD, VALENCE FORCE FIELD, AND AB INITIO STUDY OF INTRAMOLECULAR FORCES IN TRI-TERT-BUTYLMETHANE AND ISOBUTANE

Chemischer Informationsdienst ◽

10.1002/chin.197921070 ◽

1979 ◽

Vol 10 (21) ◽

Author(s):

A. T. HAGLER ◽

P. S. STERN ◽

S. LIFSON ◽

S. ARIEL

Keyword(s):

Force Field ◽

Ab Initio ◽

Ab Initio Study ◽

Valence Force ◽

Valence Force Field ◽

Intramolecular Forces

ChemInform Abstract: Structure of Gaseous Methyl Acetate as Determined by Joint Analysis of Electron Diffraction, Microwave and IR Spectroscopy, Supplemented by a Valence Force Field and Constraints from Geometry Relaxed ab initio Calculations.

Chemischer Informationsdienst ◽

10.1002/chin.198637048 ◽

1986 ◽

Vol 17 (37) ◽

Author(s):

W. PYCKHOUT ◽

C. VAN ALSENOY ◽

H. J. GEISE

Keyword(s):

Electron Diffraction ◽

Ir Spectroscopy ◽

Force Field ◽

Ab Initio Calculations ◽

Ab Initio ◽

Methyl Acetate ◽

Joint Analysis ◽

Valence Force ◽

Valence Force Field ◽

Abstract Structure

Das Kraftfeld von SF4 / The Force Field of SF4

Zeitschrift für Naturforschung B ◽

10.1515/znb-1980-0913 ◽

1980 ◽

Vol 35 (9) ◽

pp. 1137-1142 ◽

Cited By ~ 7

Author(s):

Wolfgang Sawodny ◽

Karl Birk ◽

Karl O. Christe

Keyword(s):

Experimental Data ◽

Force Field ◽

Ab Initio ◽

Force Constants ◽

Basis Set ◽

Valence Force ◽

Valence Force Field

As it proved impossible, to compute a unique and meaningful General Valence Force Field for SF4 from the known experimental data, this was realized by an ab initio calculation using a basis set of 3-3-21 + 1 d G functions for the S-, and 4-21 G functions for the F-atom. The values of the stretching force constants are f (S-Feq): 5.36 mdyn/Å, f(S-Fax): 3.25 mdyn/Å. Problems of assignment of the deformational modes could be settled conclusively.