DFT studies on D?A substituted bis-1,3,4-oxadiazole for nonlinear optical application
- Title
- DFT studies on D?A substituted bis-1,3,4-oxadiazole for nonlinear optical application
- Creator
- Dhannur S.H.; Shridhar A.H.; Suresh S.; Al-Asbahi B.A.; Al-Hada N.M.; Shelar V.M.; Naik L.
- Description
- In the present work, we have synthesized novel D?A substituted bis-1,3,4-oxadiazoles derivatives and studied nonlinear optical properties using density functional theory (DFT). The FT-IR and 1H NMR data confirmed the structure of the molecule. The HOMOLUMO, energy band gap, molecular electrostatic potential map, and global chemical reactivity descriptors were estimated using the DFT and TD-DFT with B3LYP, CAM-B3LYP and WB97XD using 6-31G (d) levels basis set and results show all synthesized molecules have excellent chemical hardness, chemical potential, excellent chemical strength, and excellent chemical stability. The static and dynamic linear polarizability, first hyperpolarizability and second hyperpolarizability components were estimated using time-dependent density functional theory. The first-order hyperpolarizability ? (2x; x, x) computed at a wavelength of 1064nm was found to be 55 times greater than the urea molecule. The dynamic molecular second-order hyperpolarizabilities ? (?3x;x,x,x) suggested good nonlinear properties for the designed molecule. The Author(s), under exclusive licence to The Optical Society of India 2024.
- Source
- Journal of Optics (India), Vol-53, No. 5, pp. 5079-5089.
- Date
- 2024-01-01
- Publisher
- Springer
- Subject
- Bis-1,3,4-oxadiazoles derivatives; DFT; GCRD; MESP; Nonlinear optics
- Coverage
- Dhannur S.H., Department of Physics, Faculty of Mathematical and Physical Sciences,, MSRUAS Bengaluru, Bengaluru, 560054, India; Shridhar A.H., Deparment of Chemistry, S.V.M Arts, Science and Commerce College Ilkal, Karnataka, Ilkal, 587125, India; Suresh S., Department of Physics, Government Frist Grade College, Karnataka, Santhebennur, 577552, India; Al-Asbahi B.A., Department of Physics and Astronomy, College of Science, King Saud University, Riyadh, 11451, Saudi Arabia; Al-Hada N.M., Shandong Key Laboratory of Biophysics, Institute of Biophysics, Dezhou University, Dezhou, 253023, China; Shelar V.M., Department of Physics, Faculty of Mathematical and Physical Sciences,, MSRUAS Bengaluru, Bengaluru, 560054, India; Naik L., Department of Physics and Electronics, CHRIST (Deemed to Be University), Bangalore Central Campus, Karnataka, Bengaluru, 560029, India
- Rights
- Restricted Access
- Relation
- ISSN: 9728821; CODEN: JOPTB
- Format
- Online
- Language
- English
- Type
- Article
Collection
Citation
Dhannur S.H.; Shridhar A.H.; Suresh S.; Al-Asbahi B.A.; Al-Hada N.M.; Shelar V.M.; Naik L., “DFT studies on D?A substituted bis-1,3,4-oxadiazole for nonlinear optical application,” CHRIST (Deemed To Be University) Institutional Repository, accessed April 10, 2025, https://archives.christuniversity.in/items/show/12832.