Chethan Prathap, K. N. and Lokanath, N. K. (2018) Synthesis, characterization, crystal structure and quantum chemical investigations of three novel coumarin-benzenesulfonohydrazide derivatives. Journal of Molecular Structure, 1158. 26 - 38. ISSN 0022-2860
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Coumarin derivatives are an important class of heterocyclic compounds due to their physical and biological properties. Coumarin derivatives have been identified with many significant electro-optical properties and biological activities. Three novel coumarin derivatives containing benzene sulfonohydrazide group were synthesized by condensation reaction. The synthesized compounds were characterized by various spectroscopic techniques (Mass, 1H/13C NMR and FTIR). Thermal and optical properties were investigated by thermogravimetric analysis (TGA), differential scanning calorimetry (DSC) and UV–Vis spectroscopic studies. Finally their structures were confirmed by single crystal X-ray diffraction (XRD) studies. The three compounds exhibit diverse intermolecular interactions, as observed by the crystal packing and Hirshfeld surface analysis. Further, their structures were optimized by density functional theory (DFT) calculations using B3LYP hybrid functionals with 6-311G+(d,p) level basis set. The Mulliken charge, molecular electrostatic potential (MEP), frontier molecular orbitals (HOMO-LUMO) were investigated. The experimentally determined parameters were compared with those calculated theoretically and they complement each other with a very good correlation. The transitions among the molecular orbitals were investigated using time-dependent density functional theory (TD-DFT) and the electronic absorption spectra obtained showed very good agreement with the experimentally measured UV–Vis spectra. Furthermore, non-linear optical (NLO) properties were investigated by calculating polarizabilities and hyperpolarizabilities. All three compounds exhibit significantly high hyperpolarizabilities compared to the reference material urea, which makes them potential candidates for NLO applications.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | Coumarins, Benzene sulfonohydrazide, Single crystal X-ray diffraction, UV–Vis, TGA/DSC, Density functional theory (DFT) |
| Subjects: | D Physical Science > Physics |
| Divisions: | Department of > Physics |
| Depositing User: | Manjula P Library Assistant |
| Date Deposited: | 10 Jul 2019 07:29 |
| Last Modified: | 10 Jul 2019 07:29 |
| URI: | http://eprints.uni-mysore.ac.in/id/eprint/5056 |
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