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 N-H center dot center dot center dot 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 O-H center dot center dot center dot H/N-H center dot center dot center dot 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. (C) 2021 Elsevier B.V. All rights reserved.