Estimation of the contribution of absorption bands for overtones and composite frequencies in IR spectra of olefins and heteroatomic 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 University of Civil Engineering,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 11 olefins, 17 nitrogen- and oxygen-containing organic
compounds, and 12 sulfur-containing organic compounds are calculated in the anharmonic approximation. The first and second
derivatives of the electric dipole moment of a molecule were calculated by the quantum-chemical ab initio MP2/6-31G(1d) approach. It is shown that, for the studied compounds, the average contribution of overtones and composite frequencies to
absorption in the region from 100 to 4000 cm−1 is of about 10%. The major contribution (on the average 80%) of overtones and composite frequencies falls in the regions
(mainly from 1600 to 2800 cm−1) where fundamental transitions are rarely observed. The calculations well describe the centers and intensities of the fundamental,
overtone, and composite absorption bands and can be used for the standard-free spectrochemical determination of the compounds
of interest by their overtone spectra. |
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Keywords: | |
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