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Journal of Structural Chemistry

, Volume 34, Issue 1, pp 171–175 | Cite as

Composition and experience in operation of library of molecular structures as software for large-scale calculations of infrared spectra of organic compounds

  • O. V. Novoselova
  • L. A. Gribov
Article
  • 28 Downloads

Abstract

In this article we describe the composition of a library of molecular structures and evaluate its capabilities for modeling IR spectra of complicated compounds. A predictive calculation of an IR spectrum is performed for the molecule of 1-phenyl-4-(p-tolyl)-1,3-butadiene on the basis of the library of molecular structures, and the theoretical and experimental spectra of this molecule are compared.

Keywords

Physical Chemistry Inorganic Chemistry Organic Compound Molecular Structure Infrared Spectrum 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

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Copyright information

© Plenum Publishing Corporation 1993

Authors and Affiliations

  • O. V. Novoselova
  • L. A. Gribov

There are no affiliations available

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