Artículo
Matrix photochemistry at low temperatures and spectroscopic properties of γ-butyrothiolactone
Dugarte Jiménez, Nahir Yerely
; Erben, Mauricio Federico
; Romano, Rosana Mariel
; Ge, Maofa; Yao, Li; Della Védova, Carlos O.
Fecha de publicación:
08/2010
Editorial:
American Chemical Society
Revista:
Journal of Physical Chemistry A
ISSN:
1089-5639
Idioma:
Inglés
Tipo de recurso:
Artículo publicado
Clasificación temática:
Resumen
The five-membered heterocyclic γ-butyrothiolactone was isolated in a low-temperature, inert Ar matrix, and the UV−visible (200 ≤ λ ≤ 800 nm)-induced photochemistry was studied. On the basis of the IR spectra, the formation of ethylketene (CH3CH2CH═C═O) was identified as the main channel of photodecomposition. The valence electronic structure was investigated by He(I) photoelectron spectroscopy assisted by quantum chemical calculations at the outer valence Green’s function/6-311++G(d,p) level of theory. The first three bands at 9.54, 9.69, and 11.89 eV are assigned to the nS, nO, and πC═O orbitals, respectively, denoting the importance of the −SC(O)− group in the outermost electronic properties. The conventional ring strain energy was determined to be 3.8 kcal mol−1 at the G2MP2 level of calculation within the hyperhomodesmotic model.
Palabras clave:
Matrix isolation
,
Photoelectron spectroscopy
,
Photochemistry
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Articulos(CEQUINOR)
Articulos de CENTRO DE QUIMICA INORGANICA "DR. PEDRO J. AYMONINO"
Articulos de CENTRO DE QUIMICA INORGANICA "DR. PEDRO J. AYMONINO"
Citación
Dugarte Jiménez, Nahir Yerely; Erben, Mauricio Federico; Romano, Rosana Mariel; Ge, Maofa; Yao, Li; et al.; Matrix photochemistry at low temperatures and spectroscopic properties of γ-butyrothiolactone; American Chemical Society; Journal of Physical Chemistry A; 114; 35; 8-2010; 9462-9470
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