Trends in the Structural and Vibrational Properties of the Disulfanes S2X2 (X = H,Halogen, CH3, CF3) |
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| Authors: | Angelina C. Coronel Lis E. Fernández Eduardo L. Varetti |
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| Affiliation: | 1. Instituto de Química Orgánica, Facultad de Bioquímica, Química y Farmacia, Universidad Nacional de Tucumán, Ayacucho 471, 4000 S.M. de Tucumán, Argentina;2. Instituto de Química Física, Facultad de Bioquímica, Química y Farmacia, Universidad Nacional de Tucumán, San Lorenzo 456, 4000 S.M. de Tucumán, Argentina;3. Centro de Química Inorgánica (CEQUINOR, CONICET‐UNLP), Departamento de Química, Facultad de Ciencias Exactas, Universidad Nacional de La Plata, C. Correo 962, 1900 La Plata, Argentina |
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| Abstract: | The geometrical parameters and associated force constants for the molecules XSSX (X = H, halogen, CH3, CF3) were studied using DFT quantum chemistry calculations. The study showed rather monotonic trends in these properties related to the SS bonds, although an anomalous behavior is noted when the substituent is CF3. The calculated vibrational frequencies allowed a confirmation of published band assignments, but corrections were necessary for S2F2 and S2H2. |
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| Keywords: | XSSX molecules Density functional calculations Structure Vibrational spectroscopy Force constants |
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