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

Mary, Y. Sheena and Panicker, C. Yohannan and Yamuna, T. S. and Siddegowda, M. S. and Yathirajan, H. S. and Al-Saadi, Abdulaziz A. and Alsenoy, Christian Van (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. 491 - 501. ISSN 1386-1425

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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: FT-IR, FT-Raman, Thioxanthene, Hyperpolarizability, MEP
Subjects: C Chemical Science > Chemistry
Divisions: Department of > Chemistry
Depositing User: MUL SWAPNA user
Date Deposited: 17 Oct 2019 09:33
Last Modified: 17 Oct 2019 09:33

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