Title
Theoretical investigations on the molecular structure, vibrational spectral, HOMO-LUMO and NBO analysis of 9-[3-(Dimethylamino)propyl]-2-trifluoro-methyl-9H-thioxanthen-9-olTheoretical investigations on the molecular structure, vibrational spectral, HOMO-LUMO and NBO analysis of 9-[3-(Dimethylamino)propyl]-2-trifluoro-methyl-9H-thioxanthen-9-ol
Author
Faculty/Department
Faculty of Sciences. Chemistry
Research group
Structural chemistry group
Publication type
article
Publication
Oxford,
Subject
Chemistry
Source (journal)
Spectrochimica acta: part A: molecular and biomolecular spectroscopy. - Oxford
Volume/pages
132(2014), p. 491-501
ISSN
1386-1425
ISI
000340330800059
Carrier
E
Target language
English (eng)
Full text (Publishers DOI)
Affiliation
University of Antwerp
Abstract
The experimental FT-IR and FT-Raman spectra of 9-[3-(Dimethylamino)propy1]-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 O-H center dot center dot center dot 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. (C) 2014 Elsevier B.V. All rights reserved.
E-info
https://repository.uantwerpen.be/docman/iruaauth/137094/a3b8437.pdf
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