A conformational and vibrational study of CF3COSCH2CH3

M. E. DEFONSI LESTARD; M. E. TUTTOLOMONDO; D. A. WANN; H. E. ROBERTSON; D. W. H. RANKIN; A. BEN ALTABEF.

JOURNAL OF CHEMICAL PHYSICS

AMER INST PHYSICS

Año: 2009 vol. 131 p. 1 - 12

0021-9606

The molecular structure and conformational properties of S-ethyl trifluorothioacetate, CF3COSCH2CH3, were determined in the gas phase by electron diffraction and vibrational spectroscopy
IR and Raman. The experimental investigations were supplemented by ab initioS-ethyl trifluorothioacetate, CF3COSCH2CH3, were determined in the gas phase by electron diffraction and vibrational spectroscopy
IR and Raman. The experimental investigations were supplemented by ab initio3COSCH2CH3, were determined in the gas phase by electron diffraction and vibrational spectroscopy
IR and Raman. The experimental investigations were supplemented by ab initio
IR and Raman. The experimental investigations were supplemented by ab initio
Møller Plesset of second order and density functional theory quantum chemical calculations at different levels of theory. Both experimental and theoretical methods reveal two structures with CsMøller Plesset of second order and density functional theory quantum chemical calculations at different levels of theory. Both experimental and theoretical methods reveal two structures with CsCs
anti, anti and C1
anti, gauche symmetries, although there are disagreements about which is more stable. The electron diffraction intensities are best interpreted with a mixture of 51
3% anti, antianti, anti and C1
anti, gauche symmetries, although there are disagreements about which is more stable. The electron diffraction intensities are best interpreted with a mixture of 51
3% anti, anti
3% anti, anti and 49
3% anti, gauche conformers. This conformational preference was studied using the total energy scheme and the natural bond orbital scheme. In addition, the infrared spectra of CF3COSCH2CH3 are reported for the gas, liquid and solid phases as well as the Raman spectrum of the liquid. Using calculated frequencies as a guide, evidence for both Cs and C1 structures is obtained in the IR spectra. Harmonic vibrational frequencies and scaled force fields have been calculated for both conformers. © 2009 American Institute of Physics. doi:10.1063/1.3267633
3% anti, gauche conformers. This conformational preference was studied using the total energy scheme and the natural bond orbital scheme. In addition, the infrared spectra of CF3COSCH2CH3 are reported for the gas, liquid and solid phases as well as the Raman spectrum of the liquid. Using calculated frequencies as a guide, evidence for both Cs and C1 structures is obtained in the IR spectra. Harmonic vibrational frequencies and scaled force fields have been calculated for both conformers. © 2009 American Institute of Physics. doi:10.1063/1.32676333COSCH2CH3 are reported for the gas, liquid and solid phases as well as the Raman spectrum of the liquid. Using calculated frequencies as a guide, evidence for both Cs and C1 structures is obtained in the IR spectra. Harmonic vibrational frequencies and scaled force fields have been calculated for both conformers. © 2009 American Institute of Physics. doi:10.1063/1.3267633Cs and C1 structures is obtained in the IR spectra. Harmonic vibrational frequencies and scaled force fields have been calculated for both conformers. © 2009 American Institute of Physics. doi:10.1063/1.32676332009 American Institute of Physics. doi:10.1063/1.3267633