Theoretical study of silsesquioxane organometallic complex structure and IR spectrum. I. Object of investigation, implemented approaches and construction of molecular models

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

16 Scopus citations

Abstract

On the basis of the IR spectroscopy method and by detailed calculation of the spectral curves with regard to the distribution of the absorption band intensities, the structure of the silsesquioxane organometallic complex was investigated. Part one is devoted to the discussion of the calculation method. It is shown that the calculations have to be semi-empirical and modeling. All parameters (geometrical parameters, force constants, electro-optical parameters) required for the construction of molecular models are identified and described in detail. The complication of the spectra interpretation associated with superposition of a large number of absorption bands in the examined molecules is noted.

Original languageEnglish (US)
Pages (from-to)67-88
Number of pages22
JournalJournal of Molecular Structure
Volume443
Issue number1-3
DOIs
StatePublished - Feb 23 1998

Keywords

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

ASJC Scopus subject areas

  • Analytical Chemistry
  • Spectroscopy
  • Organic Chemistry
  • Inorganic Chemistry

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