Kaur, M. and Mary, Y. S. and Panicker, C. Y. and Varghese, H. T. and Yathirajan, H. S. and Byrappa, K. and Van Alsenoy, C. (2014) Vibrational spectroscopic (FT-IR, FT-Raman) and quantum chemical calculations of 1-(5,5-dioxido-10H-phenothiazin-10-yl)ethanone. Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy, 120. pp. 445-455. ISSN 1386-1425
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FT-IR and FT-Raman spectra of 1-(5,5-dioxido-10H-phenothiazin-10-yl) ethanone were recorded and analyzed. The vibrational wavenumbers were computed using B3LYP/6-31G* and SDD basis. Potential energy distribution of normal modes of vibrations was done using GAR2PED program. The HOMO and LUMO analysis is used to determine the charge transfer within the molecule. The stability of the molecule arising from hyper conjugative interaction and charge delocalization has been analyzed using NBO analysis. Molecular electrostatic potential was performed by the DFT method and infrared intensities and Raman activities are also reported. MEP shows that the negative potential sites are on oxygen atoms and the positive potential sites are around the nitrogen atoms. The geometrical parameters of the title compound (SDD) are in agreement with XRD crystal structure data. The calculated first hyperpolarizability is comparable with the reported values of similar derivatives and is an attractive object for future studies of nonlinear optics.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | infrared spectroscopy, Molecules, chemical structure, chemistry, Nonlinear optics, Crystallography, X ray crystallography, X-Ray, article, Spectroscopy, Fourier Transform Infrared, Quantum chemistry, Raman spectrometry, Models, DFT, MEP, Hyper-polarizability, Molecular, quantum theory, Quantum Theory, Raman, Spectrum Analysis, phenothiazine derivative, neuroleptic agent, FT-IR, FT-Raman, Antipsychotic Agents, Hyperpolarizability, phenothiazine, Phenothiazine, Phenothiazines |
| Subjects: | C Chemical Science > Chemistry |
| Divisions: | Department of > Chemistry |
| Depositing User: | Arshiya Kousar Library Assistant |
| Date Deposited: | 25 Jun 2019 05:25 |
| Last Modified: | 25 Jun 2019 05:25 |
| URI: | http://eprints.uni-mysore.ac.in/id/eprint/3728 |
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