Scaled Quantum Mechanical Force Fields for the CF3SX Molecules (X = H,F, Cl,Br, I) |
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| Authors: | A. E. Ledesma S. A. Brandán E. L. Varetti A. Ben Altabef Dr. |
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| Affiliation: | 1. Tucumán/R. Argentina, a Instituto de Química Física, Facultad de Bioquímica, Química y Farmacia, Universidad Nacional de Tucumán;2. La Plata/R. Argentina, Centro de Química Inorgánica (CEQUINOR, CONICET‐UNLP), Departamento de Química, Facultad de Ciencias Exactas, Universidad Nacional de La Plata;3. Members of the Carrera del Investigador Científico, CONICET (R. Argentina);4. Members of the Carrera del Investigador Científico, CONICET (R. Argentina)Instituto de Química Física, Universidad Nacional de Tucumán, Tel.: +54 381 4311044, Fax: +54 381 4248169 |
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| Abstract: | Density functional theory calculations at different levels of theory were performed on the molecules of the series CF3SX (X = H, F, Cl, Br, I) in order to obtain their optimized geometric parameters and conformations, the wavenumbers corresponding to the normal modes of vibrations and the associated force constants. The obtained force fields were transformed to local symmetry coordinates and scaled to reproduce the experimental wavenumbers. |
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| Keywords: | Trifluoromethanethiol Trifluoromethylsulfenyl halides Force constants DFT calculations |
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