Molecular structure, spectroscopy, quantum chemical and antibacterial activity investigations of 2-methylbenzylammonium perchlorate

Abstract A new organic inorganic hybrid (C8H12N)ClO4 has been synthesized and characterized by spectroscopic (FT-IR,13C NMR and UV-Visible) and single crystal X-ray studies. These properties of 2-methylbenzylammonium perchlorate were also evaluated by DFT method. The title compound crystallized in the monoclinic space group P21/c at room temperature by slow evaporation with the following parameters a = 6.8894 (5) A, b = 4.9146 (4) A, c = 29.6565 (18) A, β = 96.006 °, Z = 4 and V = 998.62(12) A3. The crystal packing is determined by N–H…O, C–H…O hydrogen bonds and C–H…π interactions. The intermolecular interactions in the crystal structure were quantified and analyzed using Hirshfeld surface analysis. In addition the vibrational assignments, chemical shifts and geometrical parameters (bond lengths, bond angles, torsion angles) of the compound were calculated and found in good agreement with experimental results as well as the 13C NMR spectra are in agreement with the X-ray structure. Furthermore, the optical properties of the synthesized compound were investigated by UV-Vis and luminescence spectroscopy. Molecular electronic potential (MEP) has been calculated by the DFT calculation method. Reduced density gradient (RDG) and atoms in molecules (AIM) studies have also been performed to investigate the nature and strength of hydrogen bonding interactions. Also the HOMO and LUMO analysis have been used to confirm the experimental energy band gap of the compound. Finally, the biological activities of the new compound against four bacteria are also tested showing promising antimicrobial activity.