Solute-solvent interaction and DFT studies on bromonaphthofuran 1,3,4-oxadiazole fluorophores for optoelectronic applications
- Title
- Solute-solvent interaction and DFT studies on bromonaphthofuran 1,3,4-oxadiazole fluorophores for optoelectronic applications
- Creator
- Naik L.; Thippeswamy M.S.; Praveenkumar V.; Malimath G.H.; Ramesh D.; Sutar S.; Savanur H.M.; Gudennavar S.B.; Bubbly S.G.
- Description
- 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.
- Source
- Journal of Molecular Graphics and Modelling, Vol-118
- Date
- 2023-01-01
- Publisher
- Elsevier Inc.
- Subject
- 1,3,4-Oxadiazoles; Chemical reactivity parameters; Dipole moments; Electrostatic potential; Solute-solvent interactions
- Coverage
- 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
- Rights
- Restricted Access
- Relation
- ISSN: 10933263; PubMed ID: 36334420; CODEN: JMGMF
- Format
- Online
- Language
- English
- Type
- Article
Collection
Citation
Naik L.; Thippeswamy M.S.; Praveenkumar V.; Malimath G.H.; Ramesh D.; Sutar S.; Savanur H.M.; Gudennavar S.B.; Bubbly S.G., “Solute-solvent interaction and DFT studies on bromonaphthofuran 1,3,4-oxadiazole fluorophores for optoelectronic applications,” CHRIST (Deemed To Be University) Institutional Repository, accessed February 26, 2025, https://archives.christuniversity.in/items/show/14702.