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 absorpt ion band intensities, the structure of the silsesquioxane organometall ic complex was investigated. Part one is devoted to the discussion of the calculation method. It is shown that the calculations have to be s emi-empirical and modeling. All parameters (geometrical parameters, fo rce constants, electro-optical parameters) required for the constructi on of molecular models are identified and described in detail. The com plication of the spectra interpretation associated with superposition of a large number of absorption bands in the examined molecules is not ed. (C) 1998 Elsevier Science B.V.