Empirical and computational studies on newly synthesis cyclohexylammonium perchlorate

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 this compound has determined single crystal X-ray diffraction method. This crystallizes in monoclinic P21/c space group lattice parameters a = 11.1501(19) Å, b 8.4987(15) c 9.9517(16) ? 104.166(6) °, Z 4 and V 914.4(3) Å3. FT-IR was used to identify different vibrational assignments present compound. optical properties were analyzed UV–Vis spectral analysis. intermolecular interactions examined via topological Atom-in-Molecules (AIM), Natural Bond Orbital (NBO) Hirshfeld surface (HS) analyses. Reduced density gradient (RDG) study non-covalent interactions. HOMO-LUMO orbital energies studied using DFT calculations at B3LYP/6-311++G(d,p) level theory.