Artículo
Trimethylsilyl trichloroacetate vibrational, structural and electronic properties and their comparison with related acetates
Defonsi Lestard, Maria Eliana
; Cobos Picot, Rafael Alejandro
; Tuttolomondo, María Victoria
; Ben Altabef, Aida
Fecha de publicación:
22/12/2012
Editorial:
Elsevier
Revista:
Vibrational Spectroscopy
ISSN:
0924-2031
Idioma:
Inglés
Tipo de recurso:
Artículo publicado
Clasificación temática:
Resumen
The molecular structure of trimethylsilyl trichloroacetate, CCl3 C(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 .
Palabras clave:
Raman
,
Infrarrojo
,
Estructura
Archivos asociados
Licencia
Identificadores
Colecciones
Articulos(CCT - NOA SUR)
Articulos de CTRO.CIENTIFICO TECNOL.CONICET - NOA SUR
Articulos de CTRO.CIENTIFICO TECNOL.CONICET - NOA SUR
Articulos(INQUINOA)
Articulos de INST.DE QUIMICA DEL NOROESTE
Articulos de INST.DE QUIMICA DEL NOROESTE
Citación
Defonsi Lestard, Maria Eliana; Cobos Picot, Rafael Alejandro; Tuttolomondo, María Victoria; Ben Altabef, Aida; Trimethylsilyl trichloroacetate vibrational, structural and electronic properties and their comparison with related acetates; Elsevier; Vibrational Spectroscopy; 65; 22-12-2012; 124-131
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