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Synthesis, spectroscopic and structural properties of CF3SO2OCCl3 |
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| Authors: | M.E. Defonsi LestardL.A. Ramos Guerrero M.E. TuttolomondoS.E. Ulic A. Ben Altabef |
| Affiliation: | a INQUINOA-CONICET, Instituto de Química Física, Facultad de Bioquímica, Química y Farmacia, Universidad Nacional de Tucumán, San Lorenzo 456, T4000CAN, Tucumán, Argentina b CEQUINOR, Departamento de Química, Facultad de Ciencias Exactas, Universidad Nacional de La Plata, C. C. 962 1900, La Plata, Argentina c Departamento de Ciencias Básicas, Universidad Nacional de Luján, Ruta 5 y 7, 6700, Luján, Buenos Aires, Argentina |
| Abstract: | Trichloromethyl trifluoromethanesulphonate, CF3SO2OCCl3, was prepared by quantitative reaction between Ag(CF3SO2O) and BrCCl3. The conformational and structural properties of the gaseous molecule were studied by vibrational spectroscopy (IR (gas, liquid), Raman (liquid) and quantum chemical calculations (DFT and ab initio methods)).Theoretical and experimental vibrational results evidenced the presence of a single conformer with C1 symmetry. This result is in agreement with the adopted geometry of covalent sulphonates. The conformational preference was studied using the total energy scheme and natural bond orbital partition scheme. Additionally, the total potential-energy has been deconvoluted using six fold decomposition in terms of a Fourier-type expansion. |
| Keywords: | Ab initio calculations DFT calculations Internal rotational barrier Fourier-type expansion Natural bond orbital analysis Vibrational spectroscopy |
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