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

Abstract

1-(2-Chlorobenzyl)-2-methylthio-1H-benzimidazole compound has been synthesized and characterized by elemental analysis, IR and 1H-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 <inf>15</inf>H <inf>13</inf> ClN <inf>2</inf>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. © Springer Science+Business Media, LLC 2011.