INVESTIGADORES
DEFONSI LESTARD Maria Eliana
artículos
Título:
Trimethylsilyl trichloroacetate vibrational, structural andelectronic properties and their comparison with related acetates
Autor/es:
M. E. DEFONSI LESTARD; R. A. COBOS PICOT; M.E. TUTTOLOMONDO; A. BEN ALTABEF
Revista:
VIBRATIONAL SPECTROSCOPY
Editorial:
ELSEVIER SCIENCE BV
Referencias:
Lugar: Amsterdam; Año: 2013 vol. 65 p. 124 - 131
ISSN:
0924-2031
Resumen:
The molecular structure of trimethylsilyl trichloroacetate, CCl3C(O)OSi(CH3)3, was determined by ab
initio (MP2) and DFT calculations using 6-31G(d), 6-311G(d,p), 6-311++G(d,p) and 6-311++G(3df,3pd)
basis sets. The infrared and Raman spectra for the liquid phase were also recorded and the bands observed
assigned to the vibrational normal modes. The study was completed using natural bond orbital (NBO)
analysis and atoms in molecules (AIM) calculations. The comparison between the calculated molecular
geometrical parameters, conformation and vibrational properties and those measured for CX3C(O)OR
[X = F, Cl and R = CH3, Si(CH3)3] was of particular interest in order to check the behavior of the C O and
C O with respect to the different substitutions. The experimental vibrational data, along with calculated
theoretical force constants, were used to define a scaled quantum mechanical force field for the target
system that enabled us to estimate the measured wavenumbers with a final root-mean-square deviation
of 8.92 cm−1.
C O with respect to the different substitutions. The experimental vibrational data, along with calculated
theoretical force constants, were used to define a scaled quantum mechanical force field for the target
system that enabled us to estimate the measured wavenumbers with a final root-mean-square deviation
of 8.92 cm−1.
[X = F, Cl and R = CH3, Si(CH3)3] was of particular interest in order to check the behavior of the C O and
C O with respect to the different substitutions. The experimental vibrational data, along with calculated
theoretical force constants, were used to define a scaled quantum mechanical force field for the target
system that enabled us to estimate the measured wavenumbers with a final root-mean-square deviation
of 8.92 cm−1.
C O with respect to the different substitutions. The experimental vibrational data, along with calculated
theoretical force constants, were used to define a scaled quantum mechanical force field for the target
system that enabled us to estimate the measured wavenumbers with a final root-mean-square deviation
of 8.92 cm−1.
initio (MP2) and DFT calculations using 6-31G(d), 6-311G(d,p), 6-311++G(d,p) and 6-311++G(3df,3pd)
basis sets. The infrared and Raman spectra for the liquid phase were also recorded and the bands observed
assigned to the vibrational normal modes. The study was completed using natural bond orbital (NBO)
analysis and atoms in molecules (AIM) calculations. The comparison between the calculated molecular
geometrical parameters, conformation and vibrational properties and those measured for CX3C(O)OR
[X = F, Cl and R = CH3, Si(CH3)3] was of particular interest in order to check the behavior of the C O and
C O with respect to the different substitutions. The experimental vibrational data, along with calculated
theoretical force constants, were used to define a scaled quantum mechanical force field for the target
system that enabled us to estimate the measured wavenumbers with a final root-mean-square deviation
of 8.92 cm−1.
C O with respect to the different substitutions. The experimental vibrational data, along with calculated
theoretical force constants, were used to define a scaled quantum mechanical force field for the target
system that enabled us to estimate the measured wavenumbers with a final root-mean-square deviation
of 8.92 cm−1.
[X = F, Cl and R = CH3, Si(CH3)3] was of particular interest in order to check the behavior of the C O and
C O with respect to the different substitutions. The experimental vibrational data, along with calculated
theoretical force constants, were used to define a scaled quantum mechanical force field for the target
system that enabled us to estimate the measured wavenumbers with a final root-mean-square deviation
of 8.92 cm−1.
C O with respect to the different substitutions. The experimental vibrational data, along with calculated
theoretical force constants, were used to define a scaled quantum mechanical force field for the target
system that enabled us to estimate the measured wavenumbers with a final root-mean-square deviation
of 8.92 cm−1.