Development of theoretical and experimental methods of investigation of surface organometallic fragments by infrared spectroscopy and EXAFS

Exploitable results

On the basis of theoretical achievements that were made previously by the participant the methods of calculation of molecular vibrational spectra, force constants and electro-optical parameters by quantum chemical methods and, especially, the new methods for IR spectra analysis were developed and implemented. The theoretical developments result in a new software called by the authors "LEV". The software has numerous enhancements relatively to the other programs which are used in theoretical spectroscopic studies as far known by the authors. The silsesquioxane molecules and Si7O9(OH)(C5H9)7O2Sn(C4H9)2 molecule were synthesised and their IR spectra were obtained. On the basis of experimental data the IR spectra of silsesquioxane molecule and organometallic Si7O9(OH)(C5H9)7O2Sn(C4H9)2 molecule were calculated theoretically and studied in details. Molecular model suitable for the vibrational spectra calculations was buid for Si7O9(OH)(C5H9)7O2Sn(C4H9)2 molecule on the basis of fragmental approach. The good correspondence between experimental and theoretical spectra indicates the high degree of transferability for determined molecular parameters (force constants and electrooptical parameters, EOP). This means that obtained force field and EOP could be used for analogous compounds. The presence of interaction between metal (Sn) and O-H of silsesquioxane was detected in theoretical spectra. Along with the theoretical study of particular compounds the databank of molecular parameters for silica compounds and organometallic compounds has been created.

Exploitable results

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