2-Chloroethylisocyanate. Thermal Decomposition and Spectroscopic Properties
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- 作者：Gustavo A. Marti虂nez Co虂rdoba ; Luis A. Ramos ; Sonia E. Ulic ; Jorge L. Jios ; Carlos O. DellaVe虂dova ; Julieta Pepino ; Maxi A. Burgos Paci ; Gustavo A. Argu虉ello ; Maofa Ge ; Helmut Beckers ; Helge Willner
- 刊名：Journal of Physical Chemistry A
- 出版年：2011
- 出版时间：August 11, 2011
- 年：2011
- 卷：115
- 期：31
- 页码：8608-8615
- 全文大小：949K
- 年卷期：v.115,no.31(August 11, 2011)
- ISSN：1520-5215
文摘
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.