Structure, Hirshfeld Surface, semi-empirical calculations and molecular dynamics studies of new organo-chlorocadmate compound (C7H10NO)3[CdCl5].H2O

Abstract

In this work, the study of crystal structure, Hirshfeld Surface and the results of theoretical calculations for new organo-chlorocadmate compound (C7H10NO)3[CdCl5].H2O (1) are presented. The compound was obtained using solution method and it was analyzed by single-crystal X-ray diffraction analysis. The structure of 1 is composed of [CdCl5]3– anion, three protonated o-anisidine and one water molecule. The study of intermolecular interactions using Hirshfeld surfaces analysis has confirmed that the most important role in the stability of crystal structure was provided by hydrogen bonding interactions. The analysis of electronic structure allowed to classify this compound among the insulators. The high polarity was confirmed by the high value of dipole moment, also the molecular modelling using the charges distribution confirms its good electrophilic and nucleophilic reactivity. The investigation of thermodynamic properties shows a large difference between the variation of enthalpy, entropy and heat capacity energies. The low potential energy, kinetic energy and total energy of the title compound detected by the molecular dynamics simulation explains a significant flexibility of the compound.