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Artículo

Electronic properties of fluorosulfonyl isocyanate, FSO2NCO: A photoelectron spectroscopy and synchrotron photoionization study

Moreno Betancourt, AngelicaIcon ; Flores Antognini, AndreaIcon ; Erben, Mauricio FedericoIcon ; Cavasso Filho, Reinaldo L.; Tong, Shengrui; Ge, Maofa; Della Védova, Carlos OmarIcon ; Romano, Rosana MarielIcon
Fecha de publicación: 09/2013
Editorial: American Chemical Society
Revista: Journal of Physical Chemistry A
ISSN: 1089-5639
Idioma: Inglés
Tipo de recurso: Artículo publicado
Clasificación temática:
Físico-Química, Ciencia de los Polímeros, Electroquímica

Resumen

The electronic properties of fluorosulfonyl isocyanate, FSO2NCO, were investigated by means of photoelectron spectroscopy and synchrotron based techniques. The first ionization potential occurs at 12.3 eV and was attributed to the ejection of electrons formally located at the π NCO molecular orbital (MO), with a contribution from nonbonding orbitals at the oxygen atoms of the SO2 group. The proposed interpretation of the photoelectron spectrum is consistent with related molecules reported previously and also with the prediction of OVGF (outer valence green function) and P3 (partial third order) calculations. The energy of the inner- and core-shell electrons was determined using X-ray absorption, measuring the total ion yield spectra, and the resonances before each ionization threshold were interpreted in terms of transitions to vacant molecular orbitals. The ionic fragmentation mechanisms in the valence energy region were studied using time-of-flight mass spectrometry as a function of the energy of the incident radiation. At 13 eV the M+ was the only ion detected in the photoion-photoelectron-coincidence spectrum, while the FSO2+ fragment, formed through the breaking of the S-N single bond, appears as the most intense fragment for energies higher than 15 eV. The photoion-photoion-photoelectron-coincidence spectra, taken at the inner- and core-levels energy regions, revealed several different fragmentation pathways, being the most important ones secondary decay after deferred charge separation mechanisms leading to the formation of the O +/S+ and C+/O+ pairs.
Palabras clave: Synchrotron Radiation , Isocyanates , Photoelectron Spectroscopy , Photoionization
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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/11336/84143
URL: https://pubs.acs.org/doi/10.1021/jp407043c
DOI: http://dx.doi.org/10.1021/jp407043c
Colecciones
Articulos(INQUINOA)
Articulos de INST.DE QUIMICA DEL NOROESTE
Articulos(CEQUINOR)
Articulos de CENTRO DE QUIMICA INORGANICA "DR. PEDRO J. AYMONINO"
Citación
Moreno Betancourt, Angelica; Flores Antognini, Andrea; Erben, Mauricio Federico; Cavasso Filho, Reinaldo L.; Tong, Shengrui; et al.; Electronic properties of fluorosulfonyl isocyanate, FSO2NCO: A photoelectron spectroscopy and synchrotron photoionization study; American Chemical Society; Journal of Physical Chemistry A; 117; 38; 9-2013; 9179-9188
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