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

• (C 8 H 12 N)ClO 4 compound was synthesized. Hirshfeld analysis confirmed the presence of intermolecular interactions. The Quantum Chemical calculations were performed using DFT theory. Potent antimicrobial efficacy shown against two pathogenic microbes. A new organic inorganic hybrid has been synthesized and characterized by spectroscopic (FT-IR, 13 C NMR UV-Visible) single crystal X-ray studies. These properties 2-methylbenzylammonium perchlorate also evaluated method. title crystallized in monoclinic space group P2 1 /c at room temperature slow evaporation with following parameters a = 6.8894 (5) Å, b 4.9146 (4) c 29.6565 (18) ? 96.006 °, Z V 998.62(12) Å 3 . packing is determined N–H…O, C–H…O hydrogen bonds C–H…? interactions structure quantified analyzed surface analysis. In addition vibrational assignments, chemical shifts geometrical (bond lengths, bond angles, torsion angles) calculated found good agreement experimental results as well spectra are structure. Furthermore, optical investigated UV-Vis luminescence spectroscopy. Molecular electronic potential (MEP) calculation Reduced density gradient (RDG) atoms molecules (AIM) studies have to investigate nature strength bonding Also HOMO LUMO used confirm energy band gap compound. Finally, biological activities four bacteria tested showing promising activity.