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

Abstract

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.