1. Trimethylsilyl trichloroacetate vibrational, structural and electronic properties and their comparison with related acetates
- Author
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R.A. Cobos Picot, M.E. Tuttolomondo, M.E. Defonsi Lestard, and A. Ben Altabef
- Subjects
INFRARROJO ,Trimethylsilyl ,Físico-Química, Ciencia de los Polímeros, Electroquímica ,Atoms in molecules ,Ab initio ,Ciencias Químicas ,Infrared spectroscopy ,ESTRUCTURA ,chemistry.chemical_compound ,symbols.namesake ,RAMAN ,chemistry ,Computational chemistry ,Ab initio quantum chemistry methods ,symbols ,Physical chemistry ,Molecule ,Raman spectroscopy ,Spectroscopy ,CIENCIAS NATURALES Y EXACTAS ,Natural bond orbital - Abstract
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 . Fil: Defonsi Lestard, Maria Eliana. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Tucumán. Instituto de Quimica del Noroeste; Argentina. Universidad Nacional de Tucumán; Argentina Fil: Cobos Picot, Rafael Alejandro. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Tucumán. Instituto de Quimica del Noroeste; Argentina. Universidad Nacional de Tucumán; Argentina Fil: Tuttolomondo, María Victoria. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Tucumán. Instituto de Quimica del Noroeste; Argentina. Universidad Nacional de Tucumán; Argentina Fil: Ben Altabef, Aida. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Tucumán. Instituto de Quimica del Noroeste; Argentina. Universidad Nacional de Tucumán; Argentina
- Published
- 2012