VIBRATIONAL SPECTRA OF NAPHTHALENE-d0, -α-d4, AND -d8 MOLECULES

1959 ◽  
Vol 37 (3) ◽  
pp. 553-562 ◽  
Author(s):  
S. S. Mitra ◽  
H. J. Bernstein
Keyword(s):  
Heat Capacity ◽  
Raman Spectra ◽  
Satisfactory Agreement ◽  
Vibrational Spectra ◽  
Sum Rules ◽  
Infrared And Raman Spectra ◽  
Complete Assignment ◽  
Good Agreement

The infrared and Raman spectra of the naphthalene-α-d4 molecule have been obtained. The spectra of the d0 molecule have also been repeated and for the most part previous measurements have been confirmed. Together with the literature data for the naphthalene-d8 molecule, a complete assignment has been presented for all three molecules. It is recognized that the assignment is not definitive, although satisfactory agreement with the requirements of the band polarizations and contours, as well as product and sum rules, has been obtained. The calculated and observed values for the heat capacity and entropy are also in good agreement.

scholarly journals Vibrational Spectra and Force Constants of Tetrasulfurtetranitride, S4N4 [1]

1981 ◽  
Vol 36 (8) ◽  
pp. 850-858 ◽  
Author(s):  
Ralf Steudel
Keyword(s):  
Force Field ◽  
Raman Spectra ◽  
Vibrational Spectra ◽  
Point Group ◽  
Force Constants ◽  
Infrared And Raman Spectra ◽  
Valence Force ◽  
Group D ◽  
Single Bonds ◽  
Good Agreement

Abstract Infrared and Raman spectra of solid and dissolved S414N4 and of solid S415N4 have been recorded and assigned in accordance with the molecular point group D2d. 22 of the 28 fundamental vibrations of both molecules have been identified and used to calculate force constants applying a modified Urey-Bradley force field with 9 independent constants. Good agreement between observed and calculated wavenumbers was obtained, and both Urey-Bradley and valence force constants are given. The results indicate that-S4N4 basically contains eight SN single bonds and two extremely weak SS bonds.

The vibrational spectra of Dewar benzene and benzvalene

1975 ◽  
Vol 28 (7) ◽  
pp. 1397 ◽  
Author(s):  
DWT Griffith ◽  
JE Kent ◽  
MF O'Dwyer
Keyword(s):  
Raman Spectra ◽  
Vibrational Spectra ◽  
Infrared And Raman Spectra ◽  
Bridge Bond ◽  
Complete Assignment

Complete assignment of the fundamental vibrations of the two benzene valence isomers, Dewar benzene (bicyclo[2,2,0]hexa-2,5-diene) and benzvalene (tricyclo[3,1,0,02,6]hex-3-ene) based on infrared and Raman spectra are reported. Both molecules exhibit abnormal C=C stretching frequencies indicative of σ-π interaction between the strained bridge bond(s) and the π-bonds. The ?wing flapping? mode of Dewar benzene occurs at 381 cm-1.

Vibrational spectra and a force field for H2S3 and H2S4

1969 ◽  
Vol 47 (10) ◽  
pp. 1633-1637 ◽  
Author(s):  
H. Wieser ◽  
P. J. Krueger ◽  
E. Muller ◽  
J. B. Hyne
Keyword(s):  
Force Field ◽  
Least Squares ◽  
Concentration Dependence ◽  
Raman Spectra ◽  
Vibrational Spectra ◽  
Average Error ◽  
Infrared And Raman Spectra ◽  
Valence Force Field ◽  
Least Squares Fit ◽  
Complete Assignment

The infrared and Raman spectra of H2S3 and H2S4 in CCl4 and CS2 solutions are reported and a complete assignment is presented. On the basis of the spectra and their temperature and concentration dependence, H2S3 is considered to be in the GG and H2S4 in the GG′G conformation. A valence force field is derived which provides a least-squares fit between observed and calculated frequencies for both molecules simultaneously, with an average error of 1.5 cm−1 (or 0.4%) over all frequencies.

The vibrational spectra of some phenylmercuric halides and diphenylmercury

1977 ◽  
Vol 30 (9) ◽  
pp. 1905 ◽  
Author(s):  
CG Barraclough ◽  
GE Berkovic ◽  
GB Deacon
Keyword(s):  
Force Field ◽  
Raman Spectra ◽  
Infrared Spectra ◽  
Vibrational Spectra ◽  
Infrared And Raman Spectra ◽  
Normal Coordinate ◽  
Valence Force ◽  
Valence Force Field ◽  
Phenylmercuric Chloride ◽  
Good Agreement

The Raman spectra of phenylmercuric chloride, phenylmercuric bromide, phenylmercuric iodide and diphenylmercury, and the infrared and Raman spectra of diphenylmercury in solution are reported. Using the previously reported infrared spectra of these compounds, vibrations were assigned, normal coordinate analyses were performed and frequencies were calculated using a valence force field. Good agreement was achieved between observed and calculated frequencies. The structure of diphenyl-mercury in solution is discussed.

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 Molten Salts. III. Infrared and Raman Spectra of Variably Hydrated Zinc Nitrate

1967 ◽  
Vol 47 (12) ◽  
pp. 5253-5258 ◽  
Author(s):  
R. E. Hester ◽  
C. W. J. Scaife
Keyword(s):  
Raman Spectra ◽  
Vibrational Spectra ◽  
Molten Salts ◽  
Zinc Nitrate ◽  
Infrared And Raman Spectra

Synthesis, crystal and molecular structure, and vibrational spectra of the complex (COOH)2•2H2O•18-crown-6

1986 ◽  
Vol 64 (1) ◽  
pp. 142-147 ◽  
Author(s):  
Suzanne Deguire ◽  
François Brisse ◽  
Jacques Ouellet ◽  
Rodrigue Savoie
Keyword(s):  
Molecular Structure ◽  
Hydrogen Bonds ◽  
Oxalic Acid ◽  
Raman Spectra ◽  
Vibrational Spectra ◽  
Crystal And Molecular Structure ◽  
Unit Cell ◽  
Infrared And Raman Spectra ◽  
O 18 ◽  
Stoichiometric Complex

A stoichiometric complex of formula (COOH)2•2H2O•18-crown-6 has been obtained from oxalic acid and the macrocyclic polyether 18-crown-6. The crystals of the complex have a monoclinic unit cell and belong to the P21/c space group. The components in the adduct are linked through hydrogen bonds in a polymer-like fashion: -crown–H2O–HOOCCOOH–OH2–crown–, where the oxalic acid molecules are present in two distinct disordered orientations. The infrared and Raman spectra of the complex are also reported and interpreted.

scholarly journals DFT calculation and assignment of vibrational spectra of aryl and alkyl chlorophosphates

2014 ◽  
Vol 12 (2) ◽  
pp. 153-163
Author(s):  
Viktor Anishchenko ◽  
Vladimir Rybachenko ◽  
Konstantin Chotiy ◽  
Andrey Redko
Keyword(s):  
Vibrational Spectra ◽  
Basis Sets ◽  
Heavy Atoms ◽  
Wide Range ◽  
Complete Assignment ◽  
Key Factor ◽  
Polarization Functions ◽  
Experimental Values ◽  
Semi Empirical ◽  
Good Agreement

AbstractDFT calculations of vibrational spectra of chlorophosphates using wide range of basis sets and hybrid functionals were performed. Good agreement between calculated and experimental vibrational spectra was reached by the combination of non-empirical functional PBE0 with both middle and large basis sets. The frequencies of the stretching vibrations of the phosphate group calculated using semi-empirical functional B3LYP for all basis sets deviate significantly from the experimental values. The number of polarization functions on heavy atoms was shown to be a key factor for the calculation of vibrational frequencies of organophosphates. The importance of consideration of all the stable rotamers for a complete assignment of fundamental modes was shown.

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