Normal Coordinate Analysis of Benitoite (BaTiSi3O9) and its Constituent Ring

1992 ◽  
Vol 291 ◽  
Author(s):  
Charles C. Kim ◽  
M. I. Bell ◽  
D. A. McKeown
Keyword(s):  
Crystal Structure ◽  
Raman Spectra ◽  
Infrared Spectra ◽  
Normal Modes ◽  
Infrared And Raman Spectra ◽  
Normal Coordinate ◽  
Structure Space ◽  
New Information ◽  
Atomic Interactions ◽  
Modes Of Vibration

ABSTRACTThe normal modes of vibration and their frequencies are calculated for benitoite, a mineral whose crystal structure (space group D23h) consists of three-membered silicate rings (Si3O9) linked by Ba+2 and Ti+4 ions. The calculation unambiguously assigns the normal modes to the lines in the Raman and infrared spectra and determines the atomic interactions. On the assumption that mode mixings and splittings due to inter-ring interactions are small, the normal frequencies of the isolated ring of C3h, symmetry are determined. The identification of normal modes characteristic of three-membered silicate rings may prove to be a valuable guide in the interpretation of the infrared and Raman spectra of amorphous silicates, potentially leading to new information on the ring statistics of these materials.

The Infrared and Raman Spectra of Dimethyliodoarsine

1972 ◽  
Vol 50 (16) ◽  
pp. 2691-2696 ◽  
Author(s):  
H. F. Shurvell ◽  
M. R. Gold ◽  
A. R. Norris
Keyword(s):  
Raman Spectra ◽  
Normal Modes ◽  
Infrared And Raman Spectra ◽  
Normal Coordinate ◽  
Laser Raman ◽  
Laser Raman Spectra ◽  
Modes Of Vibration ◽  
Normal Coordinate Calculation

The infrared and laser–Raman spectra of liquid dimethyliodoarsine, (CH3)2AsI, have been recorded. Assignments of the observed frequencies have been made to the 24 normal modes of vibration of the molecule. A normal coordinate calculation has been carried out in support of the assignment.

The Vibrational Spectrum and Urey-Bradley Force Constants of the Trifluoromethyltrifluoroborate(1-) Anion

1973 ◽  
Vol 27 (3) ◽  
pp. 209-213 ◽  
Author(s):  
John F. Jackovitz ◽  
Charles E. Falletta ◽  
James C. Carter
Keyword(s):  
Potential Energy ◽  
Vibrational Spectrum ◽  
Energy Distribution ◽  
Force Field ◽  
Raman Spectra ◽  
Normal Modes ◽  
Force Constants ◽  
Potential Energy Distribution ◽  
Infrared And Raman Spectra ◽  
Normal Coordinate

Infrared and Raman spectra for (K+) (CF3BF3−) have been obtained from 4000 to 50 cm−1. Spectral assignments were made on the basis of C3v symmetry using both 10B and 11B compounds. In addition, a normal coordinate analysis was performed to obtain the potential energy distribution of the normal modes. A Urey-Bradley type force field was used, and force constants obtained for the CF3 and BF3 groupings were compared to those in C2F6 and BF4−.

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.

Darstellung, Kristallstruktur, Schwingungsspektren und Normalkoordinatenanalyse von [Os(acac)3]/ Synthesis, Crystal Structure, Vibrational Spectra, and Normal Coordinate Analysis of [Os(acac)3]

1998 ◽  
Vol 53 (2) ◽  
pp. 232-238 ◽  
Author(s):  
K. Dallmann ◽  
W. Preetz
Keyword(s):  
Crystal Structure ◽  
Normal Modes ◽  
Normal Coordinate Analysis ◽  
Force Constants ◽  
X Ray Diffraction ◽  
Normal Coordinate ◽  
X Ray ◽  
Modes Of Vibration ◽  
Ir And Raman ◽  
Good Agreement

Abstract In the reaction of K2[OsCl6] with boiling water/acetylacetone (1:1) a mixture of different chloro-acetylacetonato complexes is formed, from which [Os(acac)3] can be isolated by column chromatography with dichloromethane on silica gel. The crystal structure of [Os(acac)3] (mo­noclinic, space group P21/c,a = 13.968(5), b = 7.517(5), c = 16.455(5) Å ,β = 98.939(5)°, Z = 4) has been determined by single crystal X-ray diffraction analysis. High resolution IR and Raman spectra were measured at low temperature (10K). Based on the molecular parameters of the X-ray structure determination a normal coordinate analysis has been performed and the normal modes of vibration have been assigned. With a set of 32 force constants, taking into account the intraligand vibrations, a good agreement between observed and calculated frequencies has been achieved. The valence force constants are fd(OsO) = 3.19 and fd(OC) = 6.74 mdyn/Å.

scholarly journals Infrared and Raman spectra of liquid and crystalline silicon tetrafluoride

1970 ◽  
Vol 48 (3) ◽  
pp. 410-416 ◽  
Author(s):  
F. Bessette ◽  
A. Cabana ◽  
R. P. Fournier ◽  
R. Savoie
Keyword(s):  
Crystal Structure ◽  
Raman Spectra ◽  
Infrared Spectra ◽  
Reflection Spectrum ◽  
Crystalline Silicon ◽  
Silicon Tetrafluoride ◽  
Infrared And Raman Spectra ◽  
Longitudinal Modes ◽  
Infrared Reflection ◽  
Infrared Reflection Spectrum

The Raman and infrared spectra of liquid and crystalline SiF4 have been recorded. The assignment of some of the Raman bands of the crystal to longitudinal modes has been confirmed by the infrared reflection spectrum. These indicate that the crystal structure is not centrosymmetric. In other respects the spectra are also more complicated than is expected on the basis of the previously reported Td3 structure. Possible explanations are discussed.

Infrared and Raman spectra and vibrational assignment of methylene cyclopropane-h6 and -d6

1970 ◽  
Vol 48 (24) ◽  
pp. 3889-3902 ◽  
Author(s):  
J. E. Bertie ◽  
M. G. Norton
Keyword(s):  
Liquid Phase ◽  
Gas Phase ◽  
Raman Spectra ◽  
Infrared Spectra ◽  
Infrared And Raman Spectra ◽  
Vibrational Assignment ◽  
Isotope Shifts ◽  
Liquid Phases ◽  
Modes Of Vibration ◽  
Depolarization Ratios

Infrared spectra have been recorded in the range 4000 to 20 cm−1 for methylene cyclopropane-h6 and -d6 in the gas phase, and from 4000 to 200 cm−1 for methylene cyclopropane-h6 in the liquid phase. Raman spectra have been recorded for the liquid phases of both species. The fundamental modes of vibration have been assigned using i.r. band contours and Raman depolarization ratios, with the exception of the i.r. inactive A2 modes which were not observed. An interesting feature is the occurrence of remarkably small isotope shifts for certain modes.

Normalscliwingungen von Alkalifeldspäten

1977 ◽  
Vol 146 (1-3) ◽  
pp. 1-18 ◽  
Author(s):  
Manfred O. von Stengel
Keyword(s):  
Force Field ◽  
Raman Spectra ◽  
Normal Modes ◽  
Infrared And Raman Spectra ◽  
Frequency Range ◽  
Average Deviation ◽  
Valence Force ◽  
Valence Force Field ◽  
Modes Of Vibration ◽  
Alkali Feldspars

AbstractThe normal modes of vibration of various alkali feldspars were calculated on the basis of a simple harmonic valence force field. Infrared and Raman spectra were recorded over the whole frequency range. With 7 force constants for ordered feldspars and 5 constants for disordered feldspars the calculated frequencies could be fitted with an average deviation of 10–16 cm

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.

Vibration spectra of sulphur tetranitride

1981 ◽  
Vol 46 (11) ◽  
pp. 2613-2619 ◽  
Author(s):  
Jiří Toužín
Keyword(s):  
Solid State ◽  
Raman Spectra ◽  
Normal Coordinate Analysis ◽  
Infrared And Raman Spectra ◽  
Normal Coordinate ◽  
Vibration Spectra

Available data on infrared and Raman spectra of S4N4 in solid state and solutions have been verified and completed. On the basis of normal coordinate analysis an attempt has been made to define with more precision the interpretation of vibration spectra of this compound given in earlier reports.

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.

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