Dileep, C. S. and Chandini, K. M. and Sridhar, M. A. and Ajay Kumar, K. (2023) Structure property relationship of two pyrazole derivatives: Insights from crystal structure and computational studies. Journal of Molecular Structure, 1276. ISSN 1872-8014
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Single crystal X-ray diffraction method was employed to characterize the pyrazole derivatives 5-(4Methoxyphenyl)-3-(thiophen-2-yl)-4, 5-dihydro-1 H- pyrazole-1-carboxamide ( A ), and 3-(Thiophen-2-yl)5-(4-(trifluoromethyl)phenyl)-4, 5-dihydro-1 H -pyrazole-1-carboxamide ( B ). The compound A crytallizes in the orthorhombic crystal system with space group P2 1 2 1 2 1 and B crytallizes in the monoclinic crystal system with space group P2 1 . N -H...O type of interaction is responsible for the crystal packing in both the molecules. Compound A is also reinforced by C -H...O interaction. The intermolecular interactions present in the crystals were validated by Hirshfeld surface analysis. Geometry optimization was performed by Density Functional Theory (DFT) calculations. The electrophillic and nucleophillic regions are shown using Molecular Electrostatic Potential (MEP) map. The 2D scattered plot were generated by RDG analysis which reveal the weak and noncovalent interactions in the compounds A and B . (c) 2022 Elsevier B.V. All rights reserved.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | Pyrazole; Crystal structure; Hirshfeld surface; Energy frameworks; DFT; Topology analysis |
| Subjects: | C Chemical Science > Chemistry |
| Divisions: | Department of > Chemistry |
| Depositing User: | C Swapna Library Assistant |
| Date Deposited: | 21 Jul 2023 05:38 |
| Last Modified: | 21 Jul 2023 05:38 |
| URI: | http://eprints.uni-mysore.ac.in/id/eprint/17672 |
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