The structure and bonding properties of chosen phenyl ladder-like silsesquioxane clusters

The poly(phenyl silsesquioxanes) were synthesized at 30–36 °C via direct co-hydrolysis and condensation using sequential one batch, two-step reactions in the presence of potassium carbonate as the base catalyst and in the mixture THF/H2O. The structure and properties of the obtained materials were analyzed using NMR, TGA, SEC, XRD and FTIR methods. For chosen ladder-like phenyl silsesquioxane model clusters the DFT calculations by means of Gaussian09 program using B98 (DFT) method and a set 6-31G (d) of basis functions were carried out and respective infrared spectra were constructed and compared with the experimentally obtained ones. The results of topological analysis of total electron density obtained in SCF calculations (Quantum Theory of Atoms in Molecules approach) and structural analysis based on Bond Valence Method were used in detailed analysis of bonding properties in these clusters.

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• Ladder-like structured poly(phenyl silsesquioxane) were synthesized.
• Structural analyses were done using NMR, SEC, TGA, XRD and IR methods.
• DFT calculations of IR spectra using Gaussian09 software were carried out.
• The theoretical and experimental IR spectra were compared and analyzed.
• Bonding properties were studies by QTAiM and BVM formalisms approach.