квантово-хімічні розрахунки

Monomolecular films of diacyl diperoxides at the water–air phase interface have been studied. Their behaviour is influenced by the structure of the molecule and the solvent. The numerical values of the areas of molecules that are extrapolated to zero pressure are different, which indicates a different conformation of the molecules in the monolayer. The conformational states of diperoxides were calculated by quantum chemical methods. Experimental data and quantum chemical calculations are consistent with each other.

The optimal geometric structure and reactivity of some peroxyacids, acridine and products of their interaction were calculated by quantum-chemical methods. It was found that the heat of formation of peroxyacids (PA) and carboxylic acids (CA) grow with increasing length of a hydrocarbon radical. The dependencies of the area of PA and molecules of CA on the number of carbon atoms in the molecules are linear. The potentials of ionization of all studied PA are close and lie within the range of 11.22–11.39 eV depending on the calculation methods.

The inhibition effect of thymol during the early stage of steel corrosion under adsorbed thin electrolyte layers was investigated. Its vapor corrosion inhibition property was evaluated under simulated operational conditions. Electrochemical techniques complemented by FTIR and SEM surface analyses were used to evaluate the composition and characteristics of the layers. The results indicate that thymol can form a protective film on the metal surface, which protects the metal against further corrosion.