Structure and physicochemical properties of acetonitrile–o-dichlorobenzene solutionsстатья
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Дата последнего поиска статьи во внешних источниках: 20 декабря 2019 г.
Аннотация:Based on an analysis of concentration dependences of the degree of depolarization and molecular
light scattering coefficients, density, ultrasound speed, adiabatic compressibility, excess molar volume and
adiabatic compressibility in acetonitrile–о-dichlorobenzene solutions, three ranges with different structures
are distinguished: 0–0.2, 0.2–0.9, and 0.9–1.0. Molecular dynamics modeling is performed in each range to
obtain a detailed description of the structure of the solutions. It is found that in the first range, the solvation
of acetonitrile molecules is accompanied by the reorientation of о-dichlorobenzene molecules from mainly
parallel to mainly perpendicular. The acetonitrile molecules fall into less dense regions of the о-dichlorobenzene
structure and are incorporated into the system of its nonvalent contacts. The second range is the region
of the maximum heterogeneity of the solutions, in which an important role is played by both homo- and heteromolecular
interactions, and agglomerates and conglomerates of the molecules of both components are
present. In the third range, о-dichlorobenzene molecules are solvated, and the mechanism differs from that
of the solvation of acetonitrile: о-dichlorobenzene weakly affects the acetonitrile structure and its structure
remains virtually unchanged.