Infrared and Raman spectra of monochloro- and monobromodisilanes, a scaled ab initio force field, intensities, atomic polar tensors and effective charges for Si2H5Cl

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).

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Microwave, infrared, and Raman spectra, conformational stability, structural parameters, vibrational assignment, and ab initio calculations for 2-methylpropionyl fluoride

The Journal of Physical Chemistry ◽

10.1021/j100198a013 ◽

1992 ◽

Vol 96 (19) ◽

pp. 7547-7554 ◽

Cited By ~ 14

Author(s):

J. R. Durig ◽

G. A. Guirgis ◽

W. E. Brewer ◽

G. Baranovic

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Raman Spectra ◽

Structural Parameters ◽

Conformational Stability ◽

Infrared And Raman Spectra ◽

Vibrational Assignment

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

Applied Spectroscopy ◽

10.1366/000370273774333678 ◽

1973 ◽

Vol 27 (3) ◽

pp. 209-213 ◽

Cited By ~ 3

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−.

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Symmetry Coordinates and Tentative Force Field Analysis of a PMo12O40 Model with the Keggin Structure

Zeitschrift für Naturforschung A ◽

10.1515/zna-1976-1221 ◽

1976 ◽

Vol 31 (12) ◽

pp. 1589-1600 ◽

Cited By ~ 2

Author(s):

Lennart Lyhamn ◽

S. J. Cyvin ◽

B. N. Cyvin ◽

J. Brunvoll

Keyword(s):

Experimental Data ◽

Force Field ◽

Force Constant ◽

Raman Spectra ◽

Vibrational Analysis ◽

Field Analysis ◽

Infrared And Raman Spectra ◽

Symmetry Coordinates ◽

Force Field Analysis ◽

Complex Ion

Abstract A complete vibrational analysis is performed for the 53 atomic PMo12O40 model of Td symmetry. The symmetry coordinates are classified into those of (a) ligand vibrations, (b) framework-ligand couplings, (c) framework vibrations, and (d) interligand vibrations. Simple valence force fields are estimated, and the influence of inclusion of redundancies on the calculated frequencies and symmetry force constants is investigated. Comments are made on calculated symmetry force constant values up to 345 mdyne/Å. Vibrational frequencies are calculated for the Mo3O7 and Mo3O13 units and for the PMo12O403- complex ion. For the latter compound the calculated values are compared with experimental data from infrared and Raman spectra.

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