Scaled Quantum Mechanical Force Fields for the Isoelectronic Molecules CF3X (X = SiH3, PH2, SH,Cl ) |
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| Authors: | L. E. Fernández E. L. Varetti Dr. |
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| Affiliation: | 1. Tucuman/R.Argentina, Instituto de Química y Física, Facultad de Bioquímica, Química y Farmacia, Universidad Nacional de Tucuman;2. CEQUINOR, Departamento de Química, Facultad de Ciencias, Exactas, Universidad Nacional de La Plata, C.Correo 962, 1900 La Plata, R.Argentina, Tel./Fax: +54 221 425 9485;3. Member of the Carrera del Investigador Cient?fico, CONICET, R. ArgentinaCEQUINOR, Departamento de Química, Facultad de Ciencias, Exactas, Universidad Nacional de La Plata, C.Correo 962, 1900 La Plata, R.Argentina, Tel./Fax: +54 221 425 9485 |
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| Abstract: | The vibrational properties of the CF3X (X = SiH3, PH2, SH, Cl) series of molecules were studied by means of density functional theory (DFT) techniques. After obtaining the optimized geometrical parameters and conformations, the frequencies corresponding to the normal modes of vibration and the associated force constants were calculated. The original force fields in Cartesian coordinates were transformed to local symmetry coordinates and subsequently scaled to reproduce the experimental frequencies. Some trends observed in the experimental data could be explained on the basis of the calculated atomic charges. |
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| Keywords: | Trifluoromethylsilane Trifluoromethylphosphine Trifluoromethanethiol Trifluoromethyl chloride DFT calculation Force constants |
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