Dublin Core The Dublin Core metadata element set is common to all Omeka records, including items, files, and collections. For more information see, http://dublincore.org/documents/dces/. Title A name given to the resource Articles Article Faculty Publications -Articles Dublin Core The Dublin Core metadata element set is common to all Omeka records, including items, files, and collections. For more information see, http://dublincore.org/documents/dces/. Title A name given to the resource DFT studies on D?A substituted bis-1,3,4-oxadiazole for nonlinear optical application Subject The topic of the resource Bis-1,3,4-oxadiazoles derivatives; DFT; GCRD; MESP; Nonlinear optics Description An account of the resource 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. Creator An entity primarily responsible for making the resource Dhannur S.H.; Shridhar A.H.; Suresh S.; Al-Asbahi B.A.; Al-Hada N.M.; Shelar V.M.; Naik L. Source A related resource from which the described resource is derived Journal of Optics (India), Vol-53, No. 5, pp. 5079-5089. Publisher An entity responsible for making the resource available Springer Date A point or period of time associated with an event in the lifecycle of the resource 2024-01-01 Identifier An unambiguous reference to the resource within a given context <a href="https://doi.org/10.1007/s12596-024-01698-0" target="_blank" rel="noreferrer noopener">https://doi.org/10.1007/s12596-024-01698-0</a> <br /><br /><a href="https://www.scopus.com/inward/record.uri?eid=2-s2.0-85187114270&amp;doi=10.1007%2Fs12596-024-01698-0&amp;partnerID=40&amp;md5=e74070964c8da935b93326bcbd16231b" target="_blank" rel="noreferrer noopener">https://www.scopus.com/inward/record.uri?eid=2-s2.0-85187114270&amp;doi=10.1007%2fs12596-024-01698-0&amp;partnerID=40&amp;md5=e74070964c8da935b93326bcbd16231b</a> Rights Information about rights held in and over the resource Restricted Access Relation A related resource ISSN: 9728821; CODEN: JOPTB Format The file format, physical medium, or dimensions of the resource Online Language A language of the resource English Type The nature or genre of the resource Article Coverage The spatial or temporal topic of the resource, the spatial applicability of the resource, or the jurisdiction under which the resource is relevant 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