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 Solute-solvent interaction and DFT studies on bromonaphthofuran 1,3,4-oxadiazole fluorophores for optoelectronic applications Subject The topic of the resource 1,3,4-Oxadiazoles; Chemical reactivity parameters; Dipole moments; Electrostatic potential; Solute-solvent interactions Description An account of the resource In the present work, computational and experimental studies were carried out to explore the photophysical properties of bromonaphthofuran substituted 1,3,4-oxadiazole derivatives for optoelectronic applications. Density functional theory (DFT) was used to demonstrate the electronic and optical properties of the synthesised molecules. The theoretical ground state dipole moments of the fluorophores in gas and solvent environments were also computed using Gaussian 09W software. Further, the HOMO-LUMO energies of the fluorophores determined using DFT agree well with the experimental values. Molecular electrostatic potential 3D plots were used to identify the sites which are electrophilic and nucleophilic in nature. Dipole moment of both the fluorophores in ground and excited states were determined experimentally. The excited state dipole moments being higher than that of the ground state shows the redistribution of electron densities in the excited state than in the ground state in both the fluorophores. The solute-solvent interactions, both specific and non-specific, were assessed using Catalan parameters. Further, the nature of chemical reactivity was determined based on global descriptors. The photophysical properties of the fluorophores studied suggest their potential use as promising candidates for organic light emitting diode (OLED), solar cell and chemosensor applications. 2022 Elsevier Inc. Creator An entity primarily responsible for making the resource Naik L.; Thippeswamy M.S.; Praveenkumar V.; Malimath G.H.; Ramesh D.; Sutar S.; Savanur H.M.; Gudennavar S.B.; Bubbly S.G. Source A related resource from which the described resource is derived Journal of Molecular Graphics and Modelling, Vol-118 Publisher An entity responsible for making the resource available Elsevier Inc. Date A point or period of time associated with an event in the lifecycle of the resource 2023-01-01 Identifier An unambiguous reference to the resource within a given context <a href="https://doi.org/10.1016/j.jmgm.2022.108367" target="_blank" rel="noreferrer noopener">https://doi.org/10.1016/j.jmgm.2022.108367</a> <br /><br /><a href="https://www.scopus.com/inward/record.uri?eid=2-s2.0-85141294306&amp;doi=10.1016%2Fj.jmgm.2022.108367&amp;partnerID=40&amp;md5=bc17a726092aeedacc549411c5831681" target="_blank" rel="noreferrer noopener">https://www.scopus.com/inward/record.uri?eid=2-s2.0-85141294306&amp;doi=10.1016%2fj.jmgm.2022.108367&amp;partnerID=40&amp;md5=bc17a726092aeedacc549411c5831681</a> Rights Information about rights held in and over the resource Restricted Access Relation A related resource ISSN: 10933263; PubMed ID: 36334420; CODEN: JMGMF 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 Naik L., Department of Physics and Electronics, CHRIST (Deemed to be University), Bangalore Central Campus, Karnataka, Bengaluru, 560029, India; Thippeswamy M.S., UG and PG Department of Physics, Karnatak Science College, Dharwad, Karnataka, 580001, India; Praveenkumar V., UG and PG Department of Physics, Karnatak Science College, Dharwad, Karnataka, 580001, India; Malimath G.H., UG and PG Department of Physics, Karnatak Science College, Dharwad, Karnataka, 580001, India; Ramesh D., Government First Grade College, Karnataka, Shivamogga, 577201, India; Sutar S., Yashwantrao Chavan Mahavidyalaya, Halkarni, Maharashtra, Kolhapur, 416552, India; Savanur H.M., Post Graduate Department of Studies and Research in Chemistry, P. C. Jabin Science College, Hubballi, Karnataka, 580021, India; Gudennavar S.B., Department of Physics and Electronics, CHRIST (Deemed to be University), Bangalore Central Campus, Karnataka, Bengaluru, 560029, India; Bubbly S.G., Department of Physics and Electronics, CHRIST (Deemed to be University), Bangalore Central Campus, Karnataka, Bengaluru, 560029, India