Crystal structure, Hirshfeld surfaces computational study and physicochemical characterization of two new organic salts of 2-chlorobenzylamine, (ClC7H6NH3)·NO3 and (ClC7H6NH3)·ClO4

Abstract

Chemical preparation, crystal structure, Hirshfeld surface analysis, IR absorption, NMR studies and DFT calculations are given for two new organic salts (ClC7H6NH3)·NO3(I) and (ClC7H6NH3)·ClO4(II). X-ray single crystal structural analysis shows that compound (I) crystallizes in a centrosymmetric orthorhombic system, space group Pnma. Compound (II) crystallizes in the monoclinic system, space group P21/a. The crystal structure of both salts can be described as a three-dimensional network where the nitrate anions (NO3−)/perchlorate anions (ClO4−) are connected to ammonium groups through H-bonds to form layers between which the organic cations are located. The 3D Hirshfeld surfaces and the associated 2D fingerprint plots were investigated for intermolecular interactions. Electronic properties such as HOMO and LUMO energies were determined. The luminescent properties of these materials were described at room temperature based on the UV absorption spectroscopy spectrum.