P. Akhileshwari, K. R. Kiran, M. A. Sridhar
Oct 15, 2021
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Influential Citations
8
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Journal
Journal of Molecular Structure
Abstract
Abstract Thiazole is an important scaffold in the heterocyclic chemistry. It's a member of the azaheterocycles family. Thiazole derivatives play a significant role in the field of medicine. The title compound Ethyl 5-(thiophene-2-carbonyl)thiazole-4-carboxylate was synthesized. The compound crystallizes in the monoclinic crystal system with the space group P21/c. The asymmetric unit contains two independent molecules. The two independent molecules are connected by C-H...O interaction. Hirshfeld surface analysis reveals the presence of intermolecular interactions in the crystal. The molecular packing modes were analyzed and visualized via 3D energy frameworks. The crystal structure was optimized using B3LYP/6-31 G(d, p) basis set. The DFT calculations were performed to analyze the frontier molecular orbitals (HOMO - LUMO). The energy difference between HOMO - LUMO is 3.919 eV. Molecular electrostatic potential map indicates that the electrophilic sites are localized around the oxygen atom.