Synthesis,crystal structure,HF and DFT calculations of 1-(2-chlorobenzyl)-N-(1-(2-chlorobenzyl)-4,5-dihydro-1H-imidazol-2-yl)-1H-benzimidazol-2-amine |
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Authors: | Çiǧdem Yüksektepe Nezihe Çalişkan Murat Genç Süleyman Servi |
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Affiliation: | 1.Department of Physics, Faculty of Science,Cankiri Karatekin University,18100,Turkey;2.Department of Physics, Faculty of Arts and Sciences,Ondokuz Mayis University,Kurupelit, Samsun,Turkey;3.Department of Chemistry, Faculty of Arts and Sciences,Adiyaman University,Adiyaman,Turkey;4.Department of Chemistry, Faculty of Science,Firat University,Elazig,Turkey |
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Abstract: | The titled compound (1), has been synthesized and characterized by IR and 1H-NMR spectroscopy, and single crystal X-ray diffraction. The compound crystallizes in the triclinic space group P-1. The crystal structure is stabilized by C-H…π and aromatic π-π interactions. There are also intramolecular N-H…N and C-H…N hydrogen bonds in the molecule. The use of quantum chemical calculations to characterise and optimise the choice of material is illustrated by ab initio treatments. Vibrational frequencies and LUMO-HOMO energy difference of 1 have also been investigated by Density functional theory (DFT) and Hartree-Fock (HF) calculations. Calculated frequencies are in good agreement with the corresponding experimental data. |
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