Madan Kumar, S. and Hezam, Al-Ostoot Fares and Manjunath, B. C. and Shamprasad, Varija Raghu and Mohammed, Yasser Hussein Eissa and Mahesh, N. and Zabiulla and Shaukath Ara Khanum and Lokanath, N. K. and Byrappa, K. (2018) Crystal packing analysis of 1-(3,4-dimethoxyphenyl)-3-(4-bromophenyl)prop-2-en-1-one exhibiting a putative halogen bond CBr⋯O. Journal of Molecular Structure, 1156. 216 - 223. ISSN 0022-2860
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The title compound, 1-(3,4-dimethoxyphenyl)-3-(4-bromophenyl) prop-2-en-1-one (1DBr) was synthesized and characterized based on spectroscopic analysis (MS, FT-IR, Elemental analysis, UV–visible, 1H NMR and 13C NMR) and finally the three-dimensional structure is confirmed using single crystal X-ray diffraction studies. The molecule is almost planar and the C---H⋯O intramolecular hydrogen bond closes the ring S(5). In the crystal structure, the molecules are connected through intermolecular hydrogen bond C---H⋯O (R22(14) ring motif) and intermolecular interactions (C---H⋯π and C---O⋯π). Hirshfeld surfaces computational method was employed to quantify the inter-contacts (2D Fingerprint plots) and calculate enrichment ratio (E). The highest value of E is calculated for the contact Br⋯O (1.65) followed by C⋯C (1.02) and have high propensity for forming contacts in the crystal. This provides the basis for the existence of putative halogen bond of the type C--Br⋯O. In addition, the Energy-framework analysis was used to analyze and visualize the 3D-topology of the crystal packing. The dispersion energy framework is dominated over the electrostatic energy-frameworks. The thermogravimetric analysis (TGA) provided the thermal degradation of the 1DBr to be from 230 to 320 °C.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | Chalcone, Crystal structure, Hirshfeld surfaces, Enrichment ratio, Energy frameworks, Putative halogen bond |
| Subjects: | D Physical Science > Physics |
| Divisions: | Department of > Physics |
| Depositing User: | LA manjunath user |
| Date Deposited: | 16 Oct 2019 09:39 |
| Last Modified: | 01 Dec 2022 06:00 |
| URI: | http://eprints.uni-mysore.ac.in/id/eprint/9072 |
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