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2-Chloroethylisocyanate. Thermal decomposition and spectroscopic properties

Abstract:

2-Chloroethylisocyanate has been studied in a thorough way. NMR, Raman, FTIR, and Ar-matrix vibrational spectra of the molecule are presented and discussed with the complement of ab initio and DFT methods. The spectroscopic results reveal the existence of anti and gauche conformers that are equally populated in the gas phase. Thermal decomposition between 393 and 648 K shows two different pathways depending on the temperature, which can be interpreted in terms of simple second- and first-order mechanisms, respectively. Quantum mechanical calculations reproduce the experimental results. © 2011 American Chemical Society.

Año de publicación:

2011

Keywords:

    Fuente:

    scopusscopus

    Tipo de documento:

    Article

    Estado:

    Acceso restringido

    Áreas de conocimiento:

    • Química orgánica
    • Ingeniería química

    Áreas temáticas:

    • Ciencias de la computación

    Contribuidores:

    Martínez Córdoba G.A.Martínez Córdoba G.A.
    Ge M.F.Ge M.F.
    Jios J.L.Jios J.L.
    Burgos Paci M.A.Burgos Paci M.A.
    Luis A. Ramos-GuerreroLuis A. Ramos-Guerrero
    Ulic S.E.Ulic S.E.
    Argüello G.A.Argüello G.A.
    Védova. C.O.D.Védova. C.O.D.
    Beckers H.Beckers H.
    Pepino J.Pepino J.
    Willner H.Willner H.