title: 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.
authors: LaSeISiC (UNLP-CIC-CONICET), Departamento de Química, Facultad de Ciencias Exactas, Universidad Nacional de La Plata, República Argentina.
authors: Gustavo A
authors: GA
authors: Martínez Córdoba
authors: Luis A
authors: LA
authors: Ramos
authors: Sonia E
authors: SE
authors: Ulic
authors: Jorge L
authors: JL
authors: Jios
authors: Carlos O
authors: CO
authors: DellaVédova
authors: Julieta
authors: J
authors: Pepino
authors: Maxi A
authors: MA
authors: Burgos Paci
authors: Gustavo A
authors: GA
authors: Argüello
authors: Maofa
authors: M
authors: Ge
authors: Helmut
authors: H
authors: Beckers
authors: Helge
authors: H
authors: Willner