STUDY OF THE PROCESS OF ANILINE ALKYLATION WITH ALCOHOLS IN THE PRESENCE OF A SUPPORTED COPPER CATALYST

Aniline alkylation with aliphatic alcohols in the presence of copper catalyst supported on aluminum oxide providing to obtain N-alkylanilines with high selectivity (up to 100 %).

CALCULATION OF THE ELECTRONIC STRUCTURE OF SOME EPOXY MOLECULES BY THE DFT METHOD

In this work, we performed a quantum-chemical calculation of some epoxy molecules: 1,2-epoxy-butene, 1,2-epoxy-2-methylpropane, 1,2 epoxyethane by the density functional theory DFT. An optimized geometric and electronic structure of these compounds is obtained. It was found that the studied epoxides belong to the class of very weak СH-acids (pKa = 28-30).

ON THE ELECTRONIC AND GEOMETRIC STRUCTURE OF GRAPHENE OXIDE IN THE FRAMEWORK OF THE HOFFMAN AND RESS MODELS

For the first time, the geometric and electronic structure of graphene oxide was calculated within the framework of the Hoffman and Ress models by the quantum-chemical method MNDO. Optimized structures of this compound are obtained. The acidic strength (pKa = 28 and pKa = 14) was theoretically estimated in the Hoffman and Ress model, respectively.

STUDY OF THE INFLUENCE OF DISPERSITY AND CHEMICAL COMPOSITION OF NICKEL RENEUAL ALLOYS ON THE SPECIFICITY OF REDUCTION OF ADAMANTANE-CONTAINING UNSATURED NITRILE

The regularities of the reduction of adamantane-containing unsaturated nitrile-nickel-aluminum alloy are investigated. It has been shown that under the conditions of synthesis it is possible to carry out the simultaneous reduction of both the double bond and the nitrile group. It was found that the reduction of nitriles containing 1 hydroxyl group in the position leads to a significant decrease in the rate of the process. The effect of the grain size composition of the alloy and damping additives on the reduction of unsaturated nitriles has been studied.

REDUCTIVE ALKYLATION OF NITRILES WITH CARBONYL COMPOUNDS IN THE PRESENCE OF NANOSTUCTURED SUPPORTED NICKEL CATALYST

Reductive alkylation of nitriles with aldehydes and ketones using nickel nanoparticles supported on NaX zeolite as catalyst proceeds at 140-200 °C with the formation of the corresponding secondary and tertiary amines in 46-80 % yields.

REVIEW OF THE PHYSICAL AND MECHANICAL CHARACTERISTICS OF POLYURETHANE NANOCOMPOSITES

Polyurethane nanocomposites are promising materials in many industries, they have superior physical and mechanical properties compared to the original polyurethane. This paper presents an analysis of the physical and mechanical properties of polyurethane nano-composites with various types of fillers such as organoclays, carbon nanotubes, polyhedral oligomeric silse-squioxanes, graphene, graphene oxide, polytetrafluoroethylene, and metal nanoparticles. The concentration-dependent effects in changing the structure and properties of polyurethane composites under the influence of the added fillers were also considered. It is noted that the values of physical and mechanical properties are influenced by the uniform distribution of nanofiller particles in the composite and their chemical modification. It was found that with a uniform distribution of nanoparticles in the polymer matrix, the physicomechanical properties of the resulting composites increase.

PREPARATION OF CHITOSAN GRAFT COPOLYMERS AND STUDY OF THEIR WATER-SWELLING PROPERTIES

In this work, graft copolymers of chitosan with trimethylmethacryloxyethylammonium methyl sulfate were synthesized by the method of controlled radical polymerization, and it was found that replacing the dimethylformamide aprotic solvent with water increases the degree of grafting. With the aim of the possible use of chitosan copolymers as a functional component for regulating the water-swelling properties of elastomers, the kinetics of swelling of the samples was investigated. An increase in the degree of swelling of the copolymers in comparison with the initial chitosan was revealed, and the influence of the molecular weight and the conditions of their synthesis was established.

COMPLEX GEOMETRIC EVALUATION OF POLYMER MATERIALS QUALITY

A computational technique of comparative evaluation of polymer material quality in a homogeneous set of samples according to a complex geometric criterion is proposed. Samples of physical and mechanical parameters of samples of industrial impact-resistant polystyrene are used for calculation. The most averaged complex of physical and mechanical properties is used as the calculation base.

SULFONYL CHLORIDES - NOVEL SOURCE OF FREE RADICALS

Novel free radicals source based on sulfonyl chlorides is discovered. The radical mechanism is confirmed by 2,3-dimethyl-2,3-diphenylbutane formation under chlorosulfonated polyethylene heating in the isopropylbenzene solution. Concerted homolytic C-S and S-Cl bond scission of chlorosulfonated polyethylene thermal degradation mechanism proved by kinetic analysis. The proof of the two bonds simultaneous breaking is provided by the threefold activation energy reduction (83 kJ/mol) in comparison to the C-S and C-Cl bond dissociation energy (280 and 286 kJ/mol respectively), the 6 orders lower preexponential factor (2,46 ∙ 10 s) in Arrhenius equation in comparison to one bond cleavage (≈10-10 s) as well as the strongly negative activation entropy value (-134 J/mol∙K).

ENERGY OF THE INITIATION REACTION OF CATIONIC POLYMERIZATION OF 2-METHYLPENTENE-1 IN THE PRESENCE OF AQUACOMPLEX OF ETHYLALUMINUM CHLORIDE AND HEPTANE

The ab initio 3.21G method was used to study the initiation mechanism of 2-methylpentene-1 under the action of a complex catalyst AlClCH - HO in heptane of stoichiometric composition 1:1:1:1. The energetics of this reaction is estimated, the values of its energy barrier and enthalpy are obtained.