Investigation of Ethyl Peroxy Radical Conformers via Cavity Ringdown Spectroscopy of the Ã- Electronic Transition
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- 作者：Patrick Rupper ; Erin N. Sharp ; Gyö ; rgy Tarczay ; Terry A. Miller
- 刊名：Journal of Physical Chemistry A
- 出版年：2007
- 出版时间：February 8, 2007
- 年：2007
- 卷：111
- 期：5
- 页码：832 - 840
- 全文大小：156K
- 年卷期：v.111,no.5(February 8, 2007)
- ISSN：1520-5215
文摘
Both stable conformers, trans (T) and gauche (G), of the ethyl peroxy radical and its perdeutero analoguehave been observed via cavity ringdown spectroscopy (CRDS) of the Ã2A'-
2A' ' electronic transition in thenear-IR. Assignments of specific spectral lines to the electronic transition origin (T00), to observed vibrationalhot bands, and to the COO bend and the O-O stretch vibrations are given with the help of equation ofmotion (EOMIP) quantum chemical calculations. In particular, spectral information for the previously unknown/unassigned T conformer of ethyl peroxy is given in this study for the first time and compared to the data forthe previously observed G conformer. The conformer assignment is confirmed by an analysis of the partiallyresolved rotational structures. The electronic origins for the T and G conformers of C2H5O2 are located at7362(1) and 7592(1) cm-1, respectively.
2A' ' electronic transition in thenear-IR. Assignments of specific spectral lines to the electronic transition origin (T00), to observed vibrationalhot bands, and to the COO bend and the O-O stretch vibrations are given with the help of equation ofmotion (EOMIP) quantum chemical calculations. In particular, spectral information for the previously unknown/unassigned T conformer of ethyl peroxy is given in this study for the first time and compared to the data forthe previously observed G conformer. The conformer assignment is confirmed by an analysis of the partiallyresolved rotational structures. The electronic origins for the T and G conformers of C2H5O2 are located at7362(1) and 7592(1) cm-1, respectively.