INQUINOA   21218
INSTITUTO DE QUIMICA DEL NOROESTE
Unidad Ejecutora - UE
artículos
Título:
A conformational and vibrational study of CF3COSCH2CH3
Autor/es:
M. E. DEFONSI LESTARD; M. E. TUTTOLOMONDO; D. A. WANN; H. E. ROBERTSON; D. W. H. RANKIN; A. BEN ALTABEF.
Revista:
JOURNAL OF CHEMICAL PHYSICS
Editorial:
AMER INST PHYSICS
Referencias:
Año: 2009 vol. 131 p. 1 - 12
ISSN:
0021-9606
Resumen:
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 initioIR 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 513% 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 513% anti, anti3% anti, anti
and 493% 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:10.1063/1.32676333% 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