CHLORINE AGGREGATION IN THE SUPRAMOLECULAR STRUCTURE OF CHLOROBENZENE-
о-CHLOROTOLUENE SOLUTIONS
A.I. Abramovich, E.S. Alekseev, T.V. Bogdan, L.V. Lanshina
Moscow State University, Moscow, Russia
Keywords: растворы хлорбензол-о-хлортолуол, молекулярное рассеяние света, скорость звука, избыточные функции, молекулярно-динамическое моделирование, хлор-агрегация, контакты Cl…Me, chlorobenzene-о-chlorotoluene, molecular light scattering, speed of sound, excess functions, molecular dynamic simulation, chlorine aggregation, Cl…Me contacts
Abstract
An analysis of the concentration dependences of the molecular light scattering parameters in chlorobenzene-
о-chlorotoluene solutions shows that the entire concentration range can be split into three intervals with different structural features: 0-0.2 ppm, 0.2-0.9 ppm, and 0.9-1 ppm chlorobenzene. The features are manifest in physicochemical properties such as sound velocity and excess molar volume, adiabatic compressibility, and molar refraction. Experimental data are compared with those obtained by molecular dynamics simulation. It is concluded that the chlorobenzene structure is determined by Cl…Cl interactions while the structuring of liquid
o-chlorotoluene and its solutions is largely determined by intermolecular Cl…Me interactions.
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