Mary, Y. S. and Panicker, C. Y. and Yamuna, T. S. and Siddegowda, M. S. and Yathirajan, H. S. and Al-Saadi, A. A. and Van Alsenoy, C. (2014) Theoretical investigations on the molecular structure, vibrational spectral, HOMO-LUMO and NBO analysis of 9-3-({Dimethylamino})propyl-2-trifluoro- methyl-9H-thioxanthen-9-ol. Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy, 132. pp. 491-501. ISSN 1386-1425
Full text not available from this repository. (Request a copy)Abstract
The experimental FT-IR and FT-Raman spectra of 9-3-(Dimethylamino)propyl- 2-trifluoro-methyl-9H-thioxanthen-9-ol have been recorded. Quantum chemical calculations of geometry and vibrational wavenumbers of 9-3-(Dimethylamino) propyl-2-trifluoro-methyl-9H-thioxanthen-9-ol are carried out theoretically. Four possible stable conformations of the title compound were determined. In terms of the conformational analysis, one of the most interesting structural features of the title compound is the intra molecular OH-N hydrogen bond. The barrier of planarity between the most stable and planar form is also predicted. The optimized geometrical parameters obtained by B3LYP method show a good agreement with XRD data. The difference between the observed and theoretical wavenumbers is very small. The complete assignments were performed on the basis of potential energy distribution of the vibrational modes calculated theoretically. The calculated HOMO and LUMO energies allow the calculation of atomic and molecular properties and they also showed that charge transfer occurs in the molecule. A detailed molecular picture of the title compound and its interactions were obtained from NBO analysis. As seen from the MEP map, negative potential regions are over the hydroxyl group and positive potential regions are over the methyl groups.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | infrared spectroscopy, Hydrogen bonds, chemical structure, chemistry, Spectroscopy, Fourier Transform Infrared, Conformations, Electrons, Quantum chemistry, Raman spectrometry, conformation, Molecular Conformation, electron, Models, MEP, Geometry, Hyper-polarizability, Molecular, Raman, Spectrum Analysis, 9-(3-(dimethylamino)propyl)-2-trifluoro-methyl-9H-thioxanthen-9-ol, FT-IR, FT-Raman, Functional groups, static electricity, Static Electricity, Thioxanthene, thioxanthene derivative, Thioxanthenes, vibration, Vibration |
| Subjects: | C Chemical Science > Chemistry |
| Divisions: | Department of > Chemistry |
| Depositing User: | Arshiya Kousar Library Assistant |
| Date Deposited: | 01 Jul 2019 07:03 |
| Last Modified: | 01 Jul 2019 07:03 |
| URI: | http://eprints.uni-mysore.ac.in/id/eprint/3938 |
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