344896-54-4Relevant academic research and scientific papers
Synthesis, crystal and molecular structure of 1-(2-chlorobenzyl)-2- methylthio-1H-benzimidazole
Soylu, Mustafa Serkan,Yueksektepe, Cigdem,Caliskan, Nezihe,Oezel, Sema,Servi, Sueleyman
, p. 1968 - 1975 (2011)
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 A , b = 5.873 A , c = 24.791 A , 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 15H13 ClN2S) 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.
