Structure of liquid chlorobenzene in the temperature range 293-363 K

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• 作者：E. S. Alekseev ; T. V. Bogdan
• 关键词：liquid chlorobenzene ; structure of liquids ; molecular dynamics simulation ; temperature dependence ; agglomerates ; halogen aggregation ; radial angular distribution functions ; radial distribution functions ; self ; diffusion coefficient ; local dipole moment ; permittivity
• 刊名：Journal of Structural Chemistry
• 出版年：2016
• 出版时间：November 2016
• 年：2016
• 卷：57
• 期：6
• 页码：1141-1149
• 全文大小：
• 刊物类别：Chemistry and Materials Science
• 刊物主题：Inorganic Chemistry; Physical Chemistry; Atomic, Molecular, Optical and Plasma Physics; Atomic/Molecular Structure and Spectra; Solid State Physics;
• 出版者：Pleiades Publishing
• ISSN：1573-8779
• 卷排序：57

文摘

The classical molecular dynamics method is used to simulate the structure of liquid chlorobenzene in the temperature range 293-363 K. Theradial angular distribution functions for the distances between the benzene molecular planes and the angle between them; the radial distribution functions for the distances between chlorine atoms; self-diffusion coefficients, local dipole moments, and permittivities are calculated. In the entire temperature range molecules are joined into agglomerates due to contacts between chlorine atoms (halogen aggregation) and to the specific interactions of benzene rings, which causes mainly parallel and perpendicular orientations of the rings in the first coordination sphere. The molecules in the agglomerates are mostly organized in the 1D motif: chains of chlorine atoms and stacks of benzene rings. With increasing temperature, the agglomerate structure is reorganized, with the most visible changes occurring in temperature ranges 293-298 K, 313-323 K, and 343-353 K.