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UDK: 536.41+539.193:544.355-16+547.495.3

2016. - V. 30. - N 1(170). - P. 17-19

Evgeniy Victorovich Ivanov, Nadezhda Gennad’evna Ivanova, Svetlana Grigor’evna Petrovskaya, Elena Yur’evna Lebedeva,

MOLECULE STRUCTURE OF

Using the high-level methods of a density functional theory ( DFT ), the structural parameters of a molecule of the chiral (in racemic form) N -methylglycoluril (MGU) were calculated. Based on the results of densimetric study of aqueous MGU at T = (278.15 - 318.15) К и p = 0.1 МПа, the structure-packing characteristics were found; namely, the standard molar volumes and expansibilities of MGU as well as the molecular packing density in the “hydration complex” being newly formed. The influence of effect of N -methylation in the unsubstituted glycoluril molecule on the specified thermodynamic characteristics in the aqueous solution was analyzed.

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Keywords

aqueous solution   molecule structure   N-methylation effect consequences   N-methylglycoluril   N-метилгликольурил   packing characteristics   standard molar volume and expansibility   водный раствор   последствия эффекта N-метилирования молекулы гликольурила   стандартные молярные объем и расширяемость   структура молекулы   упаковочные характеристики