Synthesis, Crystal and Molecular Structure of 1-(2-Chlorobenzyl)-2-methylthio-1H-benzimidazole

1-(2-Chlorobenzyl)-2-methylthio-1H-benzimidazole compound has been synthesized and characterized by elemental analysis, IR and 1 H-NMR spectroscopy and single crystal X-ray diffraction. The compound crystallizes in the triclinic space group P -1 with unit cell parameters a = 17.201 Å, b = 5.873 Å, c = 24.791 Å, α = 67.410(10)°, β = 74.083(11)°, γ = 81.858(12)°. In the crystal packing, no classic hydrogen bonds are founded, but C–H···π interactions are being between the molecules. The molecular geometry and vibrational frequencies of (C 15 H 13 ClN 2 S) in the ground state have been calculated by using Hartree–Fock (HF) and Density Functional Method (DFT/B3LYP) with 6-31G(d) basis set. The optimized geometric bond lengths and bond angles obtained by using HF and DFT (B3LYP) show the best agreement with the experimental data. Graphical Abstract A new compound of (C 15 H 13 ClN 2 S) has been synthesized and characterized by 1 H-NMR, IR, spectroscopy, and single crystal X-ray diffraction. The molecular geometry and vibrational frequencies of (C 15 H 13 ClN 2 S) in the ground state have been calculated by using Hartree–Fock (HF) and Density Functional Method (DFT/B3LYP) with 6-31G(d) basis set.