Abstract
For highly toxic organophosphorus compounds on the limiting lists of the International Chemical Weapons Ban Treaty, fragment methods may be used for calculating their IR vibrational spectra; this is shown for O-alkyl alkylfluorophosphonates used as examples. The geometrical parameters and the parameters of the potential and electrooptic functions are found for the major fragments of these compounds. Due to this, fast predictive computation of IR spectra of O-alkyl alkylfluorophosphonates is possible, the accuracy of calculation being sufficient for spectral identification of these compounds; a database of the calculated IR spectra may be created.
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Original Russian Text Copyright © 2006 by B. F. Myasoedov, L. A. Gribov, A. I. Pavlyuchko, I. V. Rybalchenko, G. I. Sigeikin, A. F. Kireev, and V. N. Suvorkin
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Translated from Zhurnal Strukturnoi Khimii, Vol. 47, No. 3, pp. 449–456, May–June, 2006.
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Myasoedov, B.F., Gribov, L.A., Pavlyuchko, A.I. et al. Fragment methods for IR spectrum calculations of organophosphorus compounds. J Struct Chem 47, 434–441 (2006). https://doi.org/10.1007/s10947-006-0319-3
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DOI: https://doi.org/10.1007/s10947-006-0319-3