Empirical and computational studies on newly synthesis cyclohexylammonium perchlorate

Abstract Cyclohexylammonium perchlorate (C6H14N)ClO4 have been achieved from the mixture of perchloric acid with an ethanol solution containing cyclohexylamine by slow evaporation technique. The structure of this compound has been determined by single crystal X-ray diffraction method. This compound crystallizes in monoclinic P21/c space group with the lattice parameters a = 11.1501(19) A, b = 8.4987(15) A, c = 9.9517(16) A, β = 104.166(6) °, Z = 4 and V = 914.4(3) A3. The FT-IR was used to identify the different vibrational assignments present in the compound. The optical properties were analyzed by UV–Vis spectral analysis. The intermolecular interactions in the crystal structure were examined via topological Atom-in-Molecules (AIM), Natural Bond Orbital (NBO) and Hirshfeld surface (HS) analyses. Reduced density gradient (RDG) was used to study non-covalent interactions. HOMO-LUMO orbital energies were studied by using DFT calculations at B3LYP/6-311++G(d,p) level of theory.