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

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. (C) 1998 Elsevier Science B.V.