Synthesis, crystal structure, quantum calculation and Hirshfeld surface analysis of 4-bromoanilinium oxalate hemihydrate single crystal

Abstract

In this work, a new anilinium derivative material was synthesized, and the structural properties were explored through single crystal X-ray diffraction analysis with density functional theory calculation support. The 4-bromoanilinium oxalate hemihydrate crystallizes in the monoclinic C2/c space group. The NH···O hydrogen bond along the c-axis was found as the strongest intermolecular interaction. The ground-state geometry and the molecular properties of the molecule were calculated using the B3LYP/6–31G+(d,p) level of theory. The lone pair electron transition, intramolecular and intermolecular interactions are studied from natural bond orbital analysis. The superior intermolecular interactions OH···H/NH····O are quantitatively examined from Hirshfeld surface analysis. The dipole moment, polarizability and first order hyperpolarizability of the material is 28 times larger than of typical organic molecule urea.