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

AMER CHEMICAL SOC

Año: 2011 vol. 115 p. 8608 - 8608

font size="2" face="AdvOT2e364b11"> 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 reproduc