A Quantum Chemistry Approach to the Force Fields of the Asymmetrical Thionyl Halides FS(O)Cl, CF3S(O)F and CF3S(O)Cl

The vibrational properties of the asymmetrical thionyl halides FS(O)Cl, CF S(O)F and CF S(O)Cl were studied by means of density functional theory (DFT) techniques. The available experimental data and assignments for these molecules were compared with the theoretical results and revised. These data w...

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Published inZeitschrift für Naturforschung. B, A journal of chemical sciences Vol. 66; no. 5; pp. 499 - 504
Main Authors Coronel, Angelina del C., Gargiulo, Myriam E., Varetti, Eduardo L., Fernández, Lis E.
Format Journal Article
LanguageEnglish
Published Verlag der Zeitschrift für Naturforschung 01.05.2011
Subjects
DFT Calculations
Force Constants
Structure
Thionyl Halides
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Summary:The vibrational properties of the asymmetrical thionyl halides FS(O)Cl, CF S(O)F and CF S(O)Cl were studied by means of density functional theory (DFT) techniques. The available experimental data and assignments for these molecules were compared with the theoretical results and revised. These data were subsequently used in the definition of the corresponding scaled quantum mechanics (SQM) force fields. A set of internal force constants was also calculated from such force fields
ISSN:0932-0776
1865-7117
DOI:10.1515/znb-2011-0510