Estimation of the contributions of absorption bands for overtones and composite frequencies in infrared spectra of brominated and oxygen-containing organic compounds |
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Authors: | A I Pavlyuchko E V Vasil’ev L A Gribov |
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Institution: | 1.Moscow State Building University,Moscow,Russia;2.Vernadsky Institute of Geochemistry and Analytical Chemistry,Russian Academy of Sciences,Moscow,Russia |
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Abstract: | Intensities of fundamental, overtone, and composite absorption bands for 27 brominated hydrocarbons and 20 oxygen-containing
organic compounds are calculated in an anharmonic approach. The first and second derivatives of the electric dipole moment
of the molecule with respect to normal coordinates are determined using ab initio quantum-chemical MP2/6-31G(1d) calculations. For the studied compounds, the average contributions of overtones and composite frequencies to absorption
in the region 100–4000 cm−1 is 4.8% for brominated hydrocarbons and 3.2% for oxygen-containing compounds. The major part of the contribution of overtones
and composite frequencies falls into the regions (mainly from 1600 to 2800 cm−1) where fundamental transitions are observed rarely. The calculation performed well describe the positions of maxima and the
intensities of fundamental, overtone, and composite absorption bands and can be used for the standardless spectrochemical
analysis of compounds by their overtone spectra. |
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