Abstract
The title compound Ethyl 1-benzyl-2-(thiophen-3-yl)-1H-benzo[d]imidazole-5-carboxylate (BI) is prepared and characterized using spectroscopic methods. The theoretical optimization and three dimensional molecular structure are confirmed by X-ray diffraction method (single crystal). The C–H…π intermolecular interactions stabilize the crystal structure. The intermolecular contacts in the crystal structure are quantified using Hirshfeld surfaces and the crystal packing is elucidated using 3D energy frameworks analysis. In the frameworks, the dispersion energy term is dominated over the electrostatic energy term. The structural optimization was carried out with B3LYP/6-311++G (d, p) level of theory. The visual representations of positive and negative potentials (electrostatic potential) are mapped on the electron density isosurface. The band gap energy (HOMO-LUMO) of the molecule is calculated to be 4.36 eV. Structural conformation of BI is compared with similar structures.
Acknowledgements
Authors thank IOE and DST PURSE Lab, Vijnana Bhavan, University of Mysore, Mysore, and SDM College (Autonomous), Ujire. Researchers supporting project (RSP-2020/78), King Saud University, Riyadh, Saudi Arabia.
Author contribution: All the authors have accepted responsibility for the entire content of this submitted manuscript and approved submission.
Research funding: None declared.
Conflict of interest statement: The authors declare no conflicts of interest regarding this article.
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Supplementary Material
Crystallographic data for the complex has been deposited with the Cambridge Crystallographic Data Centre as supplementary publication number CCDC 1538327 Copies of this information may be obtained free of charge via www.ccdc.cam.ac.uk/conts/retrieving.html (or from the CCDC, 12 Union Road, Cambridge CB2 1EZ, UK; fax: +44-1223-336033; deposit@ccdc.cam.ac.uk).
The online version of this article offers supplementary material (https://doi.org/10.1515/zkri-2020-0052).
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