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 (C15H13ClN2S) 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 (C15H13ClN2S) has been synthesized and characterized by 1H-NMR, IR, spectroscopy, and single crystal X-ray diffraction. The molecular geometry and vibrational frequencies of (C15H13ClN2S) in the ground state have been calculated by using Hartree–Fock (HF) and Density Functional Method (DFT/B3LYP) with 6-31G(d) basis set.
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Acknowledgments
The authors wish to acknowledge the Faculty of Arts and Sciences, Ondokuz Mayis University, Turkey, for the use of the STOE IPDS-II diffractometer (purchased under grant F.279 of the University Research Fund).
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Soylu, M.S., Yüksektepe, Ç., Çalışkan, N. et al. Synthesis, Crystal and Molecular Structure of 1-(2-Chlorobenzyl)-2-methylthio-1H-benzimidazole. J Chem Crystallogr 41, 1968–1975 (2011). https://doi.org/10.1007/s10870-011-9990-0
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DOI: https://doi.org/10.1007/s10870-011-9990-0