INQUINOA 21218

INSTITUTO DE QUIMICA DEL NOROESTE

Unidad Ejecutora - UE

congresos y reuniones científicas

Título:

Synthesis, spectroscopic and structural properties of trichoromethyl trifluoromethanesulfonate

Autor/es:

M. E. DEFONMSI LESTARD; L. A. RAMOS; M. E. TUTTOLOMONDO; S. E. ULIC; A. BEN ALTABEF

Lugar:

Florencia, Italia

Reunión:

Congreso; EUCMOS 2010, European Congreso on Molecular Spectroscopy; 2010

Resumen:

Trichoromethyl trifluoromethanesulphonate, CF3SO2OCCl3, was synthesized by reacting Ag
(OSO2CF3) and BrCCl3. This compound was characterized by NMR (13C, 19 F) and
vibrational spectroscopy. Quantum chemical calculations1 were used to predict the geometry
of the most stable conformation of CF3SO2OCCl3. Potential energy curves around the S-O
bond were calculated at the MP2 and DFT (B3LYP and mPW1PW91) levels with different
basis sets. Two structurally equivalent conformers were identified with C1 symmetry and
bond were calculated at the MP2 and DFT (B3LYP and mPW1PW91) levels with different
basis sets. Two structurally equivalent conformers were identified with C1 symmetry and
of the most stable conformation of CF3SO2OCCl3. Potential energy curves around the S-O
bond were calculated at the MP2 and DFT (B3LYP and mPW1PW91) levels with different
basis sets. Two structurally equivalent conformers were identified with C1 symmetry and
bond were calculated at the MP2 and DFT (B3LYP and mPW1PW91) levels with different
basis sets. Two structurally equivalent conformers were identified with C1 symmetry and
vibrational spectroscopy. Quantum chemical calculations1 were used to predict the geometry
of the most stable conformation of CF3SO2OCCl3. Potential energy curves around the S-O
bond were calculated at the MP2 and DFT (B3LYP and mPW1PW91) levels with different
basis sets. Two structurally equivalent conformers were identified with C1 symmetry and
bond were calculated at the MP2 and DFT (B3LYP and mPW1PW91) levels with different
basis sets. Two structurally equivalent conformers were identified with C1 symmetry and
of the most stable conformation of CF3SO2OCCl3. Potential energy curves around the S-O
bond were calculated at the MP2 and DFT (B3LYP and mPW1PW91) levels with different
basis sets. Two structurally equivalent conformers were identified with C1 symmetry and
bond were calculated at the MP2 and DFT (B3LYP and mPW1PW91) levels with different
basis sets. Two structurally equivalent conformers were identified with C1 symmetry and
(OSO2CF3) and BrCCl3. This compound was characterized by NMR (13C, 19 F) and
vibrational spectroscopy. Quantum chemical calculations1 were used to predict the geometry
of the most stable conformation of CF3SO2OCCl3. Potential energy curves around the S-O
bond were calculated at the MP2 and DFT (B3LYP and mPW1PW91) levels with different
basis sets. Two structurally equivalent conformers were identified with C1 symmetry and
bond were calculated at the MP2 and DFT (B3LYP and mPW1PW91) levels with different
basis sets. Two structurally equivalent conformers were identified with C1 symmetry and
of the most stable conformation of CF3SO2OCCl3. Potential energy curves around the S-O
bond were calculated at the MP2 and DFT (B3LYP and mPW1PW91) levels with different
basis sets. Two structurally equivalent conformers were identified with C1 symmetry and
bond were calculated at the MP2 and DFT (B3LYP and mPW1PW91) levels with different
basis sets. Two structurally equivalent conformers were identified with C1 symmetry and
vibrational spectroscopy. Quantum chemical calculations1 were used to predict the geometry
of the most stable conformation of CF3SO2OCCl3. Potential energy curves around the S-O
bond were calculated at the MP2 and DFT (B3LYP and mPW1PW91) levels with different
basis sets. Two structurally equivalent conformers were identified with C1 symmetry and
bond were calculated at the MP2 and DFT (B3LYP and mPW1PW91) levels with different
basis sets. Two structurally equivalent conformers were identified with C1 symmetry and
of the most stable conformation of CF3SO2OCCl3. Potential energy curves around the S-O
bond were calculated at the MP2 and DFT (B3LYP and mPW1PW91) levels with different
basis sets. Two structurally equivalent conformers were identified with C1 symmetry and
bond were calculated at the MP2 and DFT (B3LYP and mPW1PW91) levels with different
basis sets. Two structurally equivalent conformers were identified with C1 symmetry and
3SO2OCCl3, was synthesized by reacting Ag
(OSO2CF3) and BrCCl3. This compound was characterized by NMR (13C, 19 F) and
vibrational spectroscopy. Quantum chemical calculations1 were used to predict the geometry
of the most stable conformation of CF3SO2OCCl3. Potential energy curves around the S-O
bond were calculated at the MP2 and DFT (B3LYP and mPW1PW91) levels with different
basis sets. Two structurally equivalent conformers were identified with C1 symmetry and
bond were calculated at the MP2 and DFT (B3LYP and mPW1PW91) levels with different
basis sets. Two structurally equivalent conformers were identified with C1 symmetry and
of the most stable conformation of CF3SO2OCCl3. Potential energy curves around the S-O
bond were calculated at the MP2 and DFT (B3LYP and mPW1PW91) levels with different
basis sets. Two structurally equivalent conformers were identified with C1 symmetry and
bond were calculated at the MP2 and DFT (B3LYP and mPW1PW91) levels with different
basis sets. Two structurally equivalent conformers were identified with C1 symmetry and
vibrational spectroscopy. Quantum chemical calculations1 were used to predict the geometry
of the most stable conformation of CF3SO2OCCl3. Potential energy curves around the S-O
bond were calculated at the MP2 and DFT (B3LYP and mPW1PW91) levels with different
basis sets. Two structurally equivalent conformers were identified with C1 symmetry and
bond were calculated at the MP2 and DFT (B3LYP and mPW1PW91) levels with different
basis sets. Two structurally equivalent conformers were identified with C1 symmetry and
of the most stable conformation of CF3SO2OCCl3. Potential energy curves around the S-O
bond were calculated at the MP2 and DFT (B3LYP and mPW1PW91) levels with different
basis sets. Two structurally equivalent conformers were identified with C1 symmetry and
bond were calculated at the MP2 and DFT (B3LYP and mPW1PW91) levels with different
basis sets. Two structurally equivalent conformers were identified with C1 symmetry and
2CF3) and BrCCl3. This compound was characterized by NMR (13C, 19 F) and
vibrational spectroscopy. Quantum chemical calculations1 were used to predict the geometry
of the most stable conformation of CF3SO2OCCl3. Potential energy curves around the S-O
bond were calculated at the MP2 and DFT (B3LYP and mPW1PW91) levels with different
basis sets. Two structurally equivalent conformers were identified with C1 symmetry and
bond were calculated at the MP2 and DFT (B3LYP and mPW1PW91) levels with different
basis sets. Two structurally equivalent conformers were identified with C1 symmetry and
of the most stable conformation of CF3SO2OCCl3. Potential energy curves around the S-O
bond were calculated at the MP2 and DFT (B3LYP and mPW1PW91) levels with different
basis sets. Two structurally equivalent conformers were identified with C1 symmetry and
bond were calculated at the MP2 and DFT (B3LYP and mPW1PW91) levels with different
basis sets. Two structurally equivalent conformers were identified with C1 symmetry and
1 were used to predict the geometry
of the most stable conformation of CF3SO2OCCl3. Potential energy curves around the S-O
bond were calculated at the MP2 and DFT (B3LYP and mPW1PW91) levels with different
basis sets. Two structurally equivalent conformers were identified with C1 symmetry and
bond were calculated at the MP2 and DFT (B3LYP and mPW1PW91) levels with different
basis sets. Two structurally equivalent conformers were identified with C1 symmetry and
3SO2OCCl3. Potential energy curves around the S-O
bond were calculated at the MP2 and DFT (B3LYP and mPW1PW91) levels with different
basis sets. Two structurally equivalent conformers were identified with C1 symmetry andC1 symmetry and
gauche conformation (CSOC dihedral angle of about 130º). The shallow rotational barrier
between both conformers is 4 kJmol-1 at B3LYP/6-311++G(d,p) level. This result is in
agreement with geometric parameters of other covalent sulphonates. This conformational
preference was analyzed using the total energy and natural bond orbital partition schemes.
Additionally, the total potential-energy was deconvoluted using six fold Fourier-type
expansion. The infrared (gas and liquid) and Raman (liquid) spectra of CF3SO2OCCl3
agreement with geometric parameters of other covalent sulphonates. This conformational
preference was analyzed using the total energy and natural bond orbital partition schemes.
Additionally, the total potential-energy was deconvoluted using six fold Fourier-type
expansion. The infrared (gas and liquid) and Raman (liquid) spectra of CF3SO2OCCl3
between both conformers is 4 kJmol-1 at B3LYP/6-311++G(d,p) level. This result is in
agreement with geometric parameters of other covalent sulphonates. This conformational
preference was analyzed using the total energy and natural bond orbital partition schemes.
Additionally, the total potential-energy was deconvoluted using six fold Fourier-type
expansion. The infrared (gas and liquid) and Raman (liquid) spectra of CF3SO2OCCl3
agreement with geometric parameters of other covalent sulphonates. This conformational
preference was analyzed using the total energy and natural bond orbital partition schemes.
Additionally, the total potential-energy was deconvoluted using six fold Fourier-type
expansion. The infrared (gas and liquid) and Raman (liquid) spectra of CF3SO2OCCl3
conformation (CSOC dihedral angle of about 130º). The shallow rotational barrier
between both conformers is 4 kJmol-1 at B3LYP/6-311++G(d,p) level. This result is in
agreement with geometric parameters of other covalent sulphonates. This conformational
preference was analyzed using the total energy and natural bond orbital partition schemes.
Additionally, the total potential-energy was deconvoluted using six fold Fourier-type
expansion. The infrared (gas and liquid) and Raman (liquid) spectra of CF3SO2OCCl3
agreement with geometric parameters of other covalent sulphonates. This conformational
preference was analyzed using the total energy and natural bond orbital partition schemes.
Additionally, the total potential-energy was deconvoluted using six fold Fourier-type
expansion. The infrared (gas and liquid) and Raman (liquid) spectra of CF3SO2OCCl3
-1 at B3LYP/6-311++G(d,p) level. This result is in
agreement with geometric parameters of other covalent sulphonates. This conformational
preference was analyzed using the total energy and natural bond orbital partition schemes.
Additionally, the total potential-energy was deconvoluted using six fold Fourier-type
expansion. The infrared (gas and liquid) and Raman (liquid) spectra of CF3SO2OCCl33SO2OCCl3
allowed to assign 28 of the 3N-6= 30 fundamental vibrational modes. The harmonic
vibrational wavenumbers and the force field were also calculated.22
[1] Gaussian 03, Revision B.02,
Gaussian, Inc., Pittsburgh PA, 2003.
[2] P. Pulay, G. Fogarasi, G. Pongor, J. E. Boggs, A. Vargha, J. Am. Chem. Soc., 105 (1983) 7037
Gaussian, Inc., Pittsburgh PA, 2003.
[2] P. Pulay, G. Fogarasi, G. Pongor, J. E. Boggs, A. Vargha, J. Am. Chem. Soc., 105 (1983) 7037
Gaussian 03, Revision B.02,
Gaussian, Inc., Pittsburgh PA, 2003.
[2] P. Pulay, G. Fogarasi, G. Pongor, J. E. Boggs, A. Vargha, J. Am. Chem. Soc., 105 (1983) 7037