INVESTIGADORES
DELLA VEDOVA Carlos Omar
artículos
Título:
2─Chloroethylisocyanate. Thermal decomposition and spectroscopic properties
Autor/es:
GUSTAVO A. MARTINEZ CÓRDOBA; LUIS A. RAMOS; SONIA E. ULIC; JORGE L. JIOS; CARLOS O. DELLA VÉDOVA; JULIETA PEPINO; MAXI A. BURGOS PACI; GUSTAVO A. ARGÜELLO; MAOFA GE; HELMUT BECKERS; HELGE WILLNER
Revista:
JOURNAL OF PHYSICAL CHEMISTRY A
Editorial:
AMER CHEMICAL SOC
Referencias:
Lugar: Washington; Año: 2011 vol. 115 p. 8608 - 8615
ISSN:
1089-5639
Resumen:
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 asistance of ab-initio and
DFT methods. Spectroscopic methods 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 support the experimental results.
