Vibrational spectra of thiocarbonyl chlorofluoride and a normal coordinate analysis of thiocarbonyl chlorofluoride and thiocarbonyl difluoride

1969 ◽  
Vol 47 (6) ◽  
pp. 1011-1017 ◽  
Author(s):  
D. C. Moule ◽  
C. R. Subramaniam
Keyword(s):  
Vibrational Spectra ◽  
Valence Bond ◽  
Marked Change ◽  
Ultra Violet ◽  
Infrared And Raman Spectra ◽  
Normal Coordinate ◽  
Fundamental Frequencies ◽  
Ionic Valence ◽  
Partial Analysis ◽  
Out Of Plane

The previously unreported infrared and Raman spectra of thiocarbonyl chlorofluoride have been obtained and analyzed. An assignment has been made for the in-plane fundamental frequencies. The frequency of the out-of-plane fundamental has been obtained from a partial analysis of the near ultra-violet (π*n) system. Normal coordinate analyses for thiocarbonyl fluoride and thiocarbonyl chlorofluoride have been carried out using the Urey–Bradley potential field. The value of the CS stretching force constant is found to show a marked change with the halogen substitution in contrast to the CO stretching constant in the carbonyl halides. This is attributed to the presence of ionic valence bond structures in the thiocarbonyl halides which are not significant in the carbonyl halides.

scholarly journals The Vibrational Spectra of Silane and Germane Derivatives. Part IV. The Infrared and Raman Spectra of the Iodo(methyl)germanes

1971 ◽  
Vol 49 (18) ◽  
pp. 2931-2936 ◽  
Author(s):  
J. W. Anderson ◽  
G. K. Barker ◽  
J. E. Drake And ◽  
R. T. Hemmings
Keyword(s):  
Force Field ◽  
Raman Spectra ◽  
Vibrational Spectra ◽  
A Priori ◽  
Normal Coordinate Analysis ◽  
Infrared And Raman Spectra ◽  
Normal Coordinate ◽  
Valence Force ◽  
Valence Force Field ◽  
Fundamental Frequencies

The infrared and Raman spectra of the series of iodo(methyl)germanes, CH3GeI3, (CH3)2GeI2, and (CH3)3GeI have been recorded. A normal coordinate analysis based on a modified valence force field confirms the a priori assignments for all of the fundamental frequencies except the torsional modes.

Vibrational spectra of aquadioxotetra; peroxodivanadates(V) M2[V2O2(O2)4(H2O)]·xH2O (M = N(CH3)4, Cs)

1990 ◽  
Vol 55 (6) ◽  
pp. 1485-1490 ◽  
Author(s):  
Peter Schwendt ◽  
Milan Sýkora
Keyword(s):  
Raman Spectra ◽  
Vibrational Spectra ◽  
Normal Coordinate Analysis ◽  
Force Constants ◽  
Infrared And Raman Spectra ◽  
Empirical Correlations ◽  
Normal Coordinate ◽  
Bond Lengths ◽  
Stretching Vibrations

The infrared and Raman spectra of M2[V2O2(O2)4(H2O)]·xH2O and M2[V2O2(O2)4(D2O)]·xD2O (M = N(CH3)4, Cs) were measured. In the region of the vanadium-oxygen stretching vibrations, the spectra were interpreted based on normal coordinate analysis, employing empirical correlations between the bond lengths and force constants.

Vibrational Spectra of Triphenyl Compounds of Group VA Elements

1969 ◽  
Vol 23 (1) ◽  
pp. 12-16 ◽  
Author(s):  
Kosuke Shobatake ◽  
Clarence Postmus ◽  
John R. Ferraro ◽  
Kazuo Nakomoto
Keyword(s):  
Raman Spectra ◽  
Vibrational Spectra ◽  
Phenyl Group ◽  
Normal Coordinate Analysis ◽  
Infrared And Raman Spectra ◽  
Normal Coordinate ◽  
Bending Vibrations ◽  
Depolarization Ratios

The infrared and Raman spectra of triphenyl compounds of Group VA elements PPh3, AsPh3, SbPh3, and BiPh3 (Ph represents the phenyl group), have been reported in the 530–100 cm−1 region. The metal-phenyl stretching and bending vibrations have been assigned with the aid of approximate normal coordinate analysis and depolarization ratios of Raman lines.

THE VIBRATIONAL SPECTRA OF SULPHURYL AND THIONYL HALIDES

1961 ◽  
Vol 39 (11) ◽  
pp. 2171-2178 ◽  
Author(s):  
R. J. Gillespie ◽  
E. A. Robinson
Keyword(s):  
Raman Spectrum ◽  
Raman Spectra ◽  
Vibrational Spectra ◽  
Normal Modes ◽  
Infrared And Raman Spectra ◽  
Fundamental Frequencies

New assignments are proposed for the fundamental frequencies of SOF2, SOCl2, SO2Cl2, SO2F2, and SO2FBr, based on new measurements of the Raman spectrum of SO2Cl2 and previous measurements of the infrared and Raman spectra of these molecules. The fundamental frequencies of these molecules are found to be related to each other and to those of similar molecules when the normal modes are described in terms of characteristic vibrations of the SO, SO2, S(Hal), and S(Hal)2 groups.

Die Schwingungsspektren von μ-Οxο- und μ-Nitridokomplexen des Rutheniums and Rheniums / Vibrational Spectra of μ-Oxo and µ-Nitrido Complexes of Ruthenium and Rhenium

1975 ◽  
Vol 30 (3-4) ◽  
pp. 210-214 ◽  
Author(s):  
Rainer Mattes ◽  
Mohamed Moumen ◽  
Ingeborg Pernoll
Keyword(s):  
Raman Spectra ◽  
Vibrational Spectra ◽  
Normal Coordinate Analysis ◽  
Force Constants ◽  
Infrared And Raman Spectra ◽  
Normal Coordinate ◽  
Nitrido Complexes ◽  
Tetramethylammonium Salts

The infrared and Raman spectra of potassium and tetramethylammonium salts of the dinuclear anions M2OX104- and M2NX8(H2O)23-, with M=Ru, Re and X=Cl, Br, have been registered and assigned on the basis of a normal coordinate analysis. The totally symmetric vibrations νsΜ2Ο (νsM2N), νsMXa,x(νsM—OH2) and δsOMX (δsNMX) show considerable mixing. The force constants of the bridge bonds are 3.9 mdyn/Å for the μ-oxo-and 5.1 mdyn/Å for the μ-nitrido-compounds, the respective stretch-stretch interaction constants 0.45 and 0.6 mdyn/Å.

Characterization of Monohalogen and Monopseudohalogen Derivatives of Dimethylgermane

1974 ◽  
Vol 52 (14) ◽  
pp. 2622-2633 ◽  
Author(s):  
Geoffrey K. Barker ◽  
John E. Drake ◽  
Raymond T. Hemmings
Keyword(s):  
Force Field ◽  
Vibrational Spectra ◽  
High Yield ◽  
Normal Coordinate ◽  
Physical Methods ◽  
Valence Force Field ◽  
Fundamental Frequencies ◽  
Cleavage Reactions ◽  
Derivatives Of

The high yield syntheses of Me2GeHX (X = F, Cl, Br, I) and Me2GeHPs (Ps = CN, N3, NCO, NCS, OAc) are reported. The dimethylgermane derivatives are identified and characterized by various physical methods and by cleavage reactions where appropriate. A normal coordinate analysis based on a modified valence force field provides confirmation of the assignments for all the fundamental frequencies, except the torsional modes, in the vibrational spectra of the monohalogeno(dimethyl)germanes, Me2GeHX.

The Infrared and Raman Spectra and Vibrational Assignment of t-Butyl Bromide-h9 and -d9

1973 ◽  
Vol 51 (20) ◽  
pp. 3344-3353 ◽  
Author(s):  
John E. Bertie ◽  
Sham Sunder
Keyword(s):  
Thermodynamic Properties ◽  
Raman Spectra ◽  
Infrared Spectra ◽  
Average Error ◽  
Infrared And Raman Spectra ◽  
Vibrational Assignment ◽  
Normal Coordinate ◽  
Butyl Bromide ◽  
Fundamental Frequencies ◽  
Liquid States

The infrared spectra between 4000 and 10 cm−1 of t-butyl bromide-h9 and -d9 in the gas and liquid states, and the Raman spectra between 3500 and 10 cm−1 of the liquids under parallel and perpendicular polarizations, have been recordeds and assigned. The compatibility of the assignments for the light and heavy molecules has been checked by normal coordinate calculations, in which 14 valence force constants have reproduced 40 fundamental frequencies with an average error of 1.5%. The calculated thermodynamic properties of both molecules are presented for temperatures between 50 and 500 °K.

DFT and MP2 Study of the Molecular Structure and Vibrational Spectra of the Anticancer Agent Cyclophosphamide

2012 ◽  
Vol 67 (12) ◽  
pp. 1305-1313 ◽  
Author(s):  
Hassan M. Badawi ◽  
Wolfgang Förner
Keyword(s):  
Molecular Structure ◽  
Vibrational Spectra ◽  
Anticancer Agent ◽  
Normal Modes ◽  
Anomeric Effect ◽  
Infrared And Raman Spectra ◽  
Normal Coordinate ◽  
X Ray ◽  
Axial Structure ◽  
The One

The possible conformations in the most stable structure of cyclophosphamide were investigated at the DFT-B3LYP and MP2/6-311G** levels of calculation. The axial structure is calculated to be lower in energy than the equatorial form of cyclophosphamide by 5 (MP2) to 6 (DFT) kcal mol-1 because of a very weak anomeric effect and weak conjugation. Further it is the same structure as the one found in the X-ray investigations both of the hydrate and of the anhydrous form. The computed DFT vibrational frequencies of the axial structure were used to analyze the infrared and Raman spectra using normal-coordinate calculations to provide reliable assignments to the normal modes of the molecule.

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