Theoretical study of silsesquioxane organometallic complex structure and IR spectrum. II. Interpretation of the IR spectrum

I. E. Davidova, L. A. Gribov*, I. V. Maslov, V. Dufaud, G. P. Niccolai, F. Bayard, Jean-Marie Maurice Basset

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

18 Scopus citations

Abstract

On the basis of the parameters identified in the first paper of this series of two, the spectral distribution curves of the absorption coefficient in the IR spectral interval for a silsesquioxane organometallic complex were calculated. Good agreement with experimental data was obtained. A detailed interpretation of the spectra was made, and it was shown that the most of the bands in the spectra are the result of superposition of a large number of vibrations. Conclusions about the structure of the investigated molecules were made.

Original languageEnglish (US)
Pages (from-to)89-106
Number of pages18
JournalJournal of Molecular Structure
Volume443
Issue number1-3
DOIs
StatePublished - Feb 23 1998

Keywords

  • IR spectrum intensities
  • Molecular modeling
  • Normal coordinat analysis
  • Organometallic complex
  • Theoretical calculations of IR spectrum

ASJC Scopus subject areas

  • Analytical Chemistry
  • Spectroscopy
  • Organic Chemistry
  • Inorganic Chemistry

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