Structural similarity and modeling of infrared spectra of molecules of organic compounds

Problems of rapid and effective determining the structure of complex organic compounds by the application of mutually complementing methods of theoretical and empirical modeling their IR spectra, the realization of the possibilities of the new integral infological system ‘IR Expert’ based on the use...

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Bibliographic Details
Published in:Journal of molecular structure 2005-06, Vol.744, p.937-945
Main Authors: Zhbankov, R.G., Korolevich, M.V., Derendyaev, B.G., Piottukh-Peletsky, V.N.
Format: Article
Language:English
Subjects:
IR spectroscopy
Spectrum modeling
Structural similarity
Vibrational spectra calculation
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Summary:Problems of rapid and effective determining the structure of complex organic compounds by the application of mutually complementing methods of theoretical and empirical modeling their IR spectra, the realization of the possibilities of the new integral infological system ‘IR Expert’ based on the use of the database ‘spectrum–fragmentary composition’ of compounds are considered.
ISSN:0022-2860
1872-8014
DOI:10.1016/j.molstruc.2004.12.032