Transfert du champ de forces de l'isothiazole: étude des vibrations moleculaires des dérivés de l'isothiazole monosubstitués en position 3, 4 ou 5

1976 ◽  
Vol 54 (24) ◽  
pp. 3850-3856 ◽  
Author(s):  
Gilbert Mille ◽  
Jacques Chouteau ◽  
Thierry Avignon ◽  
Luc Bouscasse
Keyword(s):  
Experimental Data ◽  
Force Field ◽  
Normal Vibrations ◽  
Valence Force ◽  
Valence Force Field

The study of normal vibrations of 3-, 4-, or 5-monosubstituted isothiazole derivatives, assuming transferability of the valence force field of isothiazole, gives results which agree with the experimental data and which permit the assignment of the various vibrations.

Valence Force Constants and Normal Vibrations of Methanol

1970 ◽  
Vol 25 (11) ◽  
pp. 1729-1731 ◽  
Author(s):  
A. Timidei ◽  
G. Zerbi
Keyword(s):  
Force Field ◽  
Molecular Spectroscopy ◽  
Harmonic Approximation ◽  
Force Constants ◽  
Least Square ◽  
Vibrational Modes ◽  
Normal Vibrations ◽  
Valence Force ◽  
Valence Force Field

Abstract The possibility of reproducing the normal vibrations of methanol, CH3OH, and its deutero-derivatives CH3OD, CD3OH, CD3OD using a valence force field has been critically analyzed. A 13 parameter valence force field has been determined by least square calculations. The meaning of the obtained numbers and their validity in molecular spectroscopy are discussed and compared with the information already available in the literature. It is concluded that the vibrational modes of this molecule are fairly well known within the harmonic approximation.

Das Kraftfeld von SF4 / The Force Field of SF4

1980 ◽  
Vol 35 (9) ◽  
pp. 1137-1142 ◽  
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.

Schwingungsspektren von Derivaten des Pentaerythrits

1966 ◽  
Vol 21 (11) ◽  
pp. 1889-1898 ◽  
Author(s):  
G. Geiseler ◽  
L. Ratz
Keyword(s):  
Force Field ◽  
Absorption Spectra ◽  
Raman Spectra ◽  
Infrared Absorption ◽  
Matrix Method ◽  
Normal Coordinate ◽  
Normal Vibrations ◽  
Valence Force ◽  
Valence Force Field ◽  
Infrared Absorption Spectra

Infrared absorption spectra (4000—400 cm-1) and RAMAN spectra of the pentaerythritol halides have been examined. By comparison with spectra of similar compounds and by a normal coordinate analysis with the aid of the GF-Matrix-Method of WILSON and on the basis of a modified valence force field it was possible to assign a great deal of the normal vibrations. The influence of the halogen atoms on the frequency of characteristic vibrations has been discussed.

scholarly journals Symmetry Coordinates and Force Field Analysis of a Heptamolybdate, Mo7O24, Model

1979 ◽  
Vol 34 (7) ◽  
pp. 867-875 ◽  
Author(s):  
Lennart E. Lyhamn ◽  
S. J. Cyvin
Keyword(s):  
Experimental Data ◽  
Force Field ◽  
Vibrational Analysis ◽  
Vibrational Frequencies ◽  
Field Analysis ◽  
Valence Force ◽  
Valence Force Field ◽  
Symmetry Coordinates ◽  
Force Field Analysis ◽  
Polarized Raman

A complete vibrational analysis is performed for a heptamolybdate, Mo7O24, niodel of C2V symmetry. The symmetry coordinates are classified into those of (a) framework vibrations, (b) ligand vibrations, (c) framework-ligand couplings, and (d) interligand vibrations. A simple valence force field is estimated, and a relative scale for the force constants of the angles is pre­sented. Vibrational frequencies are calculated and the influence of inclusion of redundancies is investigated. The final result is compared with experimental data from infrared and Raman. In the calculation of species A1 a correlation is found to all except one of the polarized Raman frequencies.

Schwingungsspektren und Kraftkonstanten der Hexacyano-Komplexe des Mangan(I), Technetium(I) und Rhenium(I) / Vibrational Spectra and Force Constants of the Hexacyano Complexes of Mangan(l), Technicium(I) and Rhenium(l)

1972 ◽  
Vol 27 (8-9) ◽  
pp. 1193-1196 ◽  
Author(s):  
W. Krasser ◽  
K. Schwochau
Keyword(s):  
Force Field ◽  
Raman Spectra ◽  
Vibrational Spectra ◽  
Point Group ◽  
Force Constants ◽  
Irreducible Representations ◽  
Infrared And Raman Spectra ◽  
Valence Force ◽  
Valence Force Field ◽  
Complex Salts

The infrared and Raman spectra of the complex salts K5[Mn(CN)6], K5[Tc(CN)6] and K5[Re(CN)s] have been recorded in the range from 4000 to 40 cm-1. All expected fundamental vibrations have been observed and could be assigned to the irreducible representations of the sym­metry point group Oh . The calculation of the force constants is based on the concept of the generalized valence force field. The low CN-valence force constants indicate the relatively strong Π-bonding character of the metal carbon bond, which is especially pronounced for K5[Tc(CN)6).

Vibrational Spectra, Assignments, and Valence Force Field for S-nitrosocysteine and Isotopic Analogs

1984 ◽  
Vol 38 (2) ◽  
pp. 200-203 ◽  
Author(s):  
D. Michael Byler ◽  
Heino Susi ◽  
Walter V. Gerasimowicz
Keyword(s):  
Force Field ◽  
Vibrational Spectra ◽  
Valence Force ◽  
Valence Force Field
Sign in / Sign up

Export Citation Format

Share Document