2-Chloroethylisocyanate. Thermal decomposition and spectroscopic properties.

GUSTAVO A. MARTINEZ CORDOBA; LUIS A. RAMOS; SONIA E. ULIC; JORGE L. JIOS; CARLOS A. DELLA VEDOBA; JULIETA PEPINO; MAXI A. BURGOS PACI; GUSTAVO A ARGUELLO; MAOFA GE; HELMUT BECKERS; HELGE WILLNER

JOURNAL OF PHYSICAL CHEMISTRY A

AMER CHEMICAL SOC

Año: 2011 vol. 115 p. 8608 - 8615

1089-5639

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. Spectroscopic results reveal the existence of the anti and gauche conformers in the gas phase, which are equally populated. Thermal decomposition between 393 K 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.