Artículo
Vibrational spectroscopy and conformation of S-ethyl thioacetate: CH3COSCH2CH3 and comparison with AC(O)SA and AC(O)OA compounds
Fecha de publicación:
07/08/2014
Editorial:
Elsevier
Revista:
Spectrochimica Acta A: Molecular And Biomolecular Spectroscopy
ISSN:
0584-8539
Idioma:
Inglés
Tipo de recurso:
Artículo publicado
Clasificación temática:
Resumen
The molecular structure and conformational properties of S-ethyl thioacetate, CH3COSCH2CH3, were determined in the gas phase by electron diffraction and vibrational spectroscopy (IR and Raman). The experimental investigations were supplemented by ab initio (MP2) and DFT quantum chemical calculations at different levels of theory. Theoretical methods reveal two structures with Cs (anti, anti) and C1 (anti, gauche) symmetries. The infrared and Raman spectra for different phases were also recorded and the bands observed assigned to the vibrational normal modes. Liquid Raman and infrared spectra in liquid and gaseous state measurements revealed the presence of two conformations anti, anti (Cs symmetry) and anti, gauche (C1 symmetry). The study was completed using natural bond orbital (NBO) analysis. We have also analyzed the internal rotation barrier about the C(O)SCC dihedral angle using a variety of computational approaches and natural bond orbital (NBO) analyses to understand the nature of the potential function and to explain the preferred conformation of the molecule.
Palabras clave:
S-Ethyl Thioacetate
,
Infrared
,
Raman
,
C(O)S And C(O)O Compounds
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; Tuttolomondo, Maria Eugenia; Ben Altabef, Aida; Vibrational spectroscopy and conformation of S-ethyl thioacetate: CH3COSCH2CH3 and comparison with AC(O)SA and AC(O)OA compounds; Elsevier; Spectrochimica Acta A: Molecular And Biomolecular Spectroscopy; 135; 7-8-2014; 907-914
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