Artículo

Experimental and quantum chemical studies on the molecular structure of 3,3,3-trifluoropropane-1-sulfonyl chloride: CF3CH2CH2SO2Cl

Galván, Jorge EdgardoIcon ; Defonsi Lestard, Maria ElianaIcon ; Tuttolomondo, María Eugenia; Ben Altabef, AídaIcon
Fecha de publicación: 05/01/2017
Editorial: Elsevier Science
Revista: Journal of Molecular Structure
ISSN: 0022-2860
Idioma: Inglés
Tipo de recurso: Artículo publicado
Clasificación temática:

Resumen

The experimental and theoretical study on the molecular and vibrational analysis of CF3CH2CH2SO2Cl, 3,3,3-trifluoropropane 1-sulfonyl chloride is presented. The IR and Raman spectra were recorded in liquid state and compared with the spectral data obtained by the DFT/B3LYP method usingthe6-311G(3df) basis set. The influence of hyperconjugation effects of the lone pairs (LP) chlorine atom on the vibrational behavior of the group SO2 was determined. The TD-DFT approach was applied to assign the electronic transitions observed in the UV-visible spectrum.
Palabras clave: 3,3,3-Trifluoropropane-1-Sulfonyl Chloride , Quantum Chemical Calculations , Ir Spectroscopy , Raman Spectroscopy
 
Archivos asociados
Thumbnail
 
Tamaño: 1.537Mb
Formato: PDF
.
Licencia
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/11336/43302
DOI: https://dx.doi.org/10.1016/j.molstruc.2016.07.115
URL: https://www.sciencedirect.com/science/article/pii/S0022286016308092
Colecciones
Articulos(INQUINOA)
Articulos de INST.DE QUIMICA DEL NOROESTE
Citación
Galván, Jorge Edgardo; Defonsi Lestard, Maria Eliana; Tuttolomondo, María Eugenia; Ben Altabef, Aída; Experimental and quantum chemical studies on the molecular structure of 3,3,3-trifluoropropane-1-sulfonyl chloride: CF3CH2CH2SO2Cl; Elsevier Science; Journal of Molecular Structure; 1127; 5-1-2017; 377-385
Compartir
Altmétricas