Keerthikumara, V. and Mahesh Sankanahalli, S. and Ananda, S. and Keshav Kumar, H. and Tejaswi Ashok, H. (2025) Unveiling the multifunctionality of chalcone-based organic crystal: A study on nonlinear optics, photoluminescence, and molecular simulations. Journal of Molecular Structure, 1340. ISSN 00222860
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A novel chalcone derivative, (E)-3-(2,6-difluorophenyl)-1-(4-nitrophenyl)prop‑2-en-1-one (DNP), was synthesized and thoroughly characterized to investigate its potential in optoelectronic and biomedical applications. Single-crystal X-ray diffraction (SC-XRD) revealed a monoclinic crystal system with a C2/c space group, while spectroscopic methods including NMR, FTIR, and UV–Vis provided complementary insights into its structural and electronic properties. The optical studies indicated a high transmittance (97.30 %) between 475 and 800 nm, and an optical band gap (Eg) of 3.51 eV, confirming its suitability for optoelectronic devices. Photoluminescence (PL) analysis demonstrated a prominent blue emission at 456 nm, with CIE coordinates of (X=0.171935, Y=0.168741), suggesting potential for blue LED applications. The third-order NLO properties were evaluated using the Z-Scan technique, and revealed a third-order susceptibility (χ(3)) of 6.57×10–8 esu and an observed optical limiting (OL) threshold at 4.495×103 Wcm-2, highlighting DNP's optical limiting capabilities. Furthermore, computational investigations based on DFT provided insights into the electronic structure (Frontier Molecular Orbitals) and charge distribution (Natural Bond Orbital). Molecular docking and dynamics simulations further validated the dual inhibitory potential of DNP against monoamine oxidases (MAO-A and MAO-B), with binding affinities of -8.76 kcal/mol and -9.80 kcal/mol. Overall, these findings demonstrate the multifunctionality of DNP as a promising candidate for applications in nonlinear optics, optoelectronics, and biomedicine. © 2025 Elsevier B.V.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | Chalcone derivative; DFT; Molecular docking and dynamics; NLO; Z-scan technique |
| Subjects: | D Physical Science > Physics |
| Divisions: | Department of > Physics |
| Depositing User: | Vasantha library uom |
| Date Deposited: | 04 Dec 2025 07:31 |
| Last Modified: | 04 Dec 2025 07:31 |
| URI: | http://eprints.uni-mysore.ac.in/id/eprint/18198 |
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