Pramodh, B. and Lokanath, N. K. and Naveen, S. and Naresh, P. and Ganguly, S. and Panda, J. (2018) Molecular structure, hirshfeld surface analysis, theoretical investigations and nonlinear optical properties of a novel crystalline chalcone derivative: (E)-1-(5-bromothiophen-2-yl)-3-(p-tolyl)prop-2-en-1-one. Journal of Molecular Structure, 1161. 9 - 17. ISSN 0022-2860
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In the present work, the crystal structure of a novel chalcone derivative, (E)-1-(5-bromothiophen-2-yl)-3-(p-tolyl) prop-2-en-1-one has been confirmed by X-ray diffraction studies. Hirshfeld surface analysis was carried out to explore the intermolecular interactions. From the Hirshfeld surface analysis it was observed that H⋯H (26.7) and C⋯H (26.3) are the major contributors to the intermolecular interactions which stabilizes the crystal structure. The coordinates were optimized using the density functional theory (DFT) calculations using B3LYP hybrid functions with 6-31G(d) basis set. The structural parameters obtained from XRD studies compliment with those calculated using DFT calculations. The HOMO and LUMO energy gap was found to be 4.1778 eV. The molecular electrostatic potential (MEP) was plotted to identify the possible reactions sites of the molecule. Further, non-linear optical (NLO) properties were investigated by calculating hyperpolarizabilities which indicate that the title compound would be a potential candidate for the NLO applications.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | Trigonal planar conformation, π-conjugation, Hirshfeld surface, HOMO-LUMO, MEP, NLO properties |
| Subjects: | D Physical Science > Physics |
| Divisions: | Department of > Physics |
| Depositing User: | Manjula P Library Assistant |
| Date Deposited: | 09 Jul 2019 05:34 |
| Last Modified: | 09 Jul 2019 05:34 |
| URI: | http://eprints.uni-mysore.ac.in/id/eprint/4955 |
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