The h-bond and near surface layer structure in bicomponent heterosystems on the basis of titanium dioxide nano particles

Regarding the IR spectra of the solid samples of titanium dioxidebenzophenone and titanium dioxide-4-amil-4'-cyanobiphenyl heterogenic bicomponent mixtures measured at room temperature the presence of hydrogen bonds in the samples was revealed. The titanium dioxide compound was represented as nano crystalline particles embedded into corresponding sample. Using density functional theory method (B3LYP/6-31+G(d)) the modeling of the structures and vibrational spectra of the bezophenone, 4-amil-4'-cyanobiphenyl and water free molecules, followed by the modeling of the structures and spectra of the H-bond complexes which are formed in near surface layers of the titanium dioxide nano crystalline particles due to water, which is adsorbed on their surfaces had carried out. On the basis of analysis of the bands spectroscopic parameters (the location, intensity and shape) in IR spectra (measured and simulated) corresponded to hydroxyl, carbonyl and cyano group bonds stretches, the theoretical ground of the titanium dioxide nano crystalline particles near surface layers forming in heterogenic bicomponent systems was given. It is found that the basic role in this mechanism plays the hydrogen bond.