Intermolecular interaction and vibrational spectra at fumed silica particles/silicone polymer interface

A microscopic view on the interface formed by fumed silica particle and silicone polymers is suggested basing on a combined study that involves quantum-chemical (QCh) calculations and vibrational spectroscopic experiment. The former were performed for model clusters simulating a real 'area of contact' on the interface. Vibrational spectra were obtained for commercial products. Calculated vibrational spectra, obtained for model clusters by using force constants determined in due course of the QCh study, provided a quite perfect linkage between the QCh results and experimental spectra. This makes the suggested QCh microscopic description highly reliable.