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Bond Properties and Molecular Conformation from Vibrational Intensity Analysis

B. Galabov ; Department of Chemistry, University of Sofia, 1126 Sofia, Bulgaria
T. Dudev ; Department of Chemistry, University of Sofia, 1126 Sofia, Bulgaria
J. R. Durig ; Department of Chemistry, University of South Carolina, Columbia, SC 29208,U.S.A.

Puni tekst: engleski pdf 8.036 Kb


str. 569-587

preuzimanja: 402



Experimental vibrational intensities in infrared spectra can be
transformed into quantities characterizing bond properties fol-
lowing the formalism of the bond polar parameters model. The
theory is briefly presented. An optimized set of bond polar parameters for hydrocarbons is obtained following constraints derived
from experimental spectral data and ab initio MO calculations.
The set of intensity parameters together with transferable force
constants is used in predicting the infrared spectra of individual
conformers and equilibrium conformer mixtures of n-butane-do,
n-pentane-d, n-pentane-djj and n-hexane-d, The influence of
rotational isomerism on infrared intensities in these systems is discussed.

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