Crystallization and Simulation Studies in m-Dinitrobenzene–p-Chloroaniline Eutectic System

Abstract

Thaw-melt method showed that the phase diagram of m-dinitrobenzene (m-DNB)–p-chloroaniline (p-CA) system belongs to simple eutectic type. The kinetics of solidification followed Hillig and Turnbull’s equation. Excess thermodynamic functions and FT-IR spectral studies indicated some weak interaction between the component molecules in the eutectic. The mechanical strength of the eutectic was found to be higher than those of its components. Molecular stability was predicted on the basis of frontier molecular orbital analysis. The value was found to be 0.06073 a.u. for eutectic, indicating. the possibility of charge transfer interaction during the eutectic formation. Results showed that the eutectic is stabilized by hydrogen-bond formation. Calculated interaction energy of reactants and eutectic was found to be–17.4 kJ mol^–1.