2─Chloroethylisocyanate. Thermal decomposition and spectroscopic properties

ANA JULIETA PEPINO; MAXIMILIANO A. BURGOS PACI; JORGE JÍOS; GUSTAVO A. MARTÍNEZ CÓRDOBA; SONIA ULIC; CARLOS DELLA VEDOVA; LUIS A. RAMOS; HELGE WILLNER; HELMUT BECKERS; GUSTAVO A. ARGÜELLO

AMER CHEMICAL SOC

Año: 2011 vol. 115 p. 8608 - 8608

-Chloroethylisocyanate has been studied in a thorough way. NMR, Raman, FTIRand Ar-matrix vibrational spectra of the molecule are presented and discussed with the2complement of ab-initio and DFT methods. Spectroscopic results reveal the existence of theanti and gauche conformers, which are equally populated in the gas phase. Thermaldecomposition between 393 and 648 K shows two different pathways depending on thetemperature, which can be interpreted in terms of simple second and first order mechanisms,respectively. Quantum mechanical calculations reproduce the experimental results