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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.

Año de publicación:

2011

Keywords:

    Fuente:

    googlegoogle

    Tipo de documento:

    Other

    Estado:

    Acceso abierto

    Áreas de conocimiento:

    • Química orgánica

    Áreas temáticas:

      Contribuidores:

      Luis Alejandro RamosLuis Alejandro Ramos