Theoretical and experimental solid state studies of Ethyl 1-benzyl-2-(thiophen-3-yl)-1H-benzod] imidazole-5-carboxylate

Madan Kumar, S. and Vasantha Kumar and Al-Ghorbani, Mohammed and Holla, Shivaram B. and Poojary, Boja and Praveen, P. and Nayaka, S. Chandra and Mohan, Janani S. and Thamotharan, Subbiah and Shamprasad, Varija Raghu and Lokanath, N. K. and Al-Zaqri, Nabil and Alsalme, Ali (2020) Theoretical and experimental solid state studies of Ethyl 1-benzyl-2-(thiophen-3-yl)-1H-benzod] imidazole-5-carboxylate. Zeitschrift Fur Kristallographie-Crystalline Materials, 235 (11). pp. 569-579.

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The title compound Ethyl 1-benzyl-2-(thiophen3-yl)-1H-benzod]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 center dot center dot center dot pi 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.

Item Type: Article
Uncontrolled Keywords: 3D energy frameworks; benzimidazole; crystal structure; DFT; Hirshfeld surfaces analysis
Subjects: C Chemical Science > Chemistry
Divisions: Department of > Institution of Excellence
Depositing User: Mr Umendra uom
Date Deposited: 29 Mar 2021 06:06
Last Modified: 07 Jul 2022 10:45

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