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Artículo

A conformational and vibrational study of CF3COSCH2CH3

Defonsi Lestard, Maria ElianaIcon ; Tuttolomondo, María Eugenia; Wann, Derek A.; Robertson, Heather E.; Rankin, David W. H.; Ben Altabef, AídaIcon
Fecha de publicación: 12/2009
Editorial: American Institute of Physics
Revista: Journal of Chemical Physics
ISSN: 0021-9606
Idioma: Inglés
Tipo de recurso: Artículo publicado
Clasificación temática:
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Resumen

The molecular structure and conformational properties of S -ethyl trifluorothioacetate, CF3 COSCH2 CH3, were determined in the gas phase by electron diffraction and vibrational spectroscopy (IR 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 Cs (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 51(3)% anti, anti and 49(3)% 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 CF3 COSCH2 CH3 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.
Palabras clave: Ab Initio Calculations, , Infrared Spectra , Molecular Configurations , Electron Diffraction , Raman Spectra , Density Functional Theory , Vibrational States
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info:eu-repo/semantics/openAccess Excepto donde se diga explícitamente, este item se publica bajo la siguiente descripción: Creative Commons Attribution-NonCommercial-ShareAlike 2.5 Unported (CC BY-NC-SA 2.5)
Identificadores
URI: http://hdl.handle.net/11336/53435
DOI: https://dx.doi.org/10.1063/1.3267633
URL: https://aip.scitation.org/doi/10.1063/1.3267633
Colecciones
Articulos(INQUINOA)
Articulos de INST.DE QUIMICA DEL NOROESTE
Articulos(INSIBIO)
Articulos de INST.SUP.DE INVEST.BIOLOGICAS
Citación
Defonsi Lestard, Maria Eliana; Tuttolomondo, María Eugenia; Wann, Derek A.; Robertson, Heather E.; Rankin, David W. H.; et al.; A conformational and vibrational study of CF3COSCH2CH3; American Institute of Physics; Journal of Chemical Physics; 131; 21; 12-2009; 214303-214315
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