In the Laboratory of the electronic structure and quantum-chemical modeling systematic spectroscopic study of a large number of fluoride and oxofluoride compounds of elements (III-VI period of the Periodic Table) were carried out. Previously unknown patterns of changes of spectroscopic parameters of substances reflecting specific intra-and outer-sphere interactions in them were established and described. Based on the results of experimental studies and quantum chemical calculations, the model of the mechanism of outer-sphere interactions in crystals of coordination compounds was proposed
The method of interpreting the electronic and energetic data of quantum-chemical calculations on the example of fluozirconate compounds was developed. We also proposed a quantum-chemical approach to study the structure and mechanism of formation of glasses, simulating the short-range order in fluoride glasses.
Using spectroscopic techniques and theoretical methods of calculations some dynamic processes in fluorides and metals oxofluorides with homo-and heteroatomic cationic sublattice were studied.
Now we focus on the investigation of the catalytically active metal-oxide systems with the methods of quantum chemistry. The adsorption mechanism of CO on the aluminum, titanum as well as nickel oxide and combined aluminum-nickel oxide structures was proposed.
With the use of X-ray photoelectron spectroscopy (XPS) the composition and chemical states of the numerous metal-oxide structures formed on Al and Ti by the method of plasma electrolytic oxidation were studied. Some correlations between the features of their structure and catalytic, magnetic, and other hydrophobic properties were established.
The XPS data were used for the investigation of potential components of chemical power sources based on the hydrolysis of lignin. The peculiarities of the composition and the chemical states of the cathode materials at different stages of life source were established.
Using the methods of IR and Raman spectroscopy microstructures formed from mixture of TiO2 with ZrO2 and SiO2 on the carbon structures were investigated. The high efficiency of the surface of the structures, the uniformity of size of nanoparticles TiO2, depending on the particle size of the mixture (a diameter of 5 to 25 nm) have been exposed.
