INSIBIO   05451
INSTITUTO SUPERIOR DE INVESTIGACIONES BIOLOGICAS
Unidad Ejecutora - UE
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: 2012
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-meansquare
deviation of 8.92 cm?1