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Investigation of Ethyl Peroxy Radical Conformers via Cavity Ringdown Spectroscopy of the Ã-X Electronic Transition

Patrick Rupper, Erin N. Sharp, György Tarczay, Terry A. Miller

Open publisher page 34 citations

Abstract

Both stable conformers, trans (T) and gauche (G), of the ethyl peroxy radical and its perdeutero analogue have been observed via cavity ringdown spectroscopy (CRDS) of the A2A'-X2A' ' electronic transition in the near-IR. Assignments of specific spectral lines to the electronic transition origin (T00), to observed vibrational hot bands, and to the COO bend and the O-O stretch vibrations are given with the help of equation of motion (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 for the previously observed G conformer. The conformer assignment is confirmed by an analysis of the partially resolved rotational structures. The electronic origins for the T and G conformers of C2H5O2 are located at 7362(1) and 7592(1) cm-1, respectively.

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What this paper is about

Both stable conformers, trans (T) and gauche (G), of the ethyl peroxy radical and its perdeutero analogue have been observed via cavity ringdown spectroscopy (CRDS) of the A2A'-X2A' ' electronic transition in the near-IR. Assignments of specific spectral lines to the electronic transition origin (T00), to observed vibrational hot bands, and to the COO bend and the O-O stretch vibrations are given with the help of equation of motion (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 for the previously observed G conformer. The conformer assignment is confirmed by an analysis of the partially resolved rotational structures. The electronic origins for the T and G conformers of C2H5O2 are located at 7362(1) and 7592(1) cm-1, respectively.

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Available abstract

Both stable conformers, trans (T) and gauche (G), of the ethyl peroxy radical and its perdeutero analogue have been observed via cavity ringdown spectroscopy (CRDS) of the A2A'-X2A' ' electronic transition in the near-IR. Assignments of specific spectral lines to the electronic transition origin (T00), to observed vibrational hot bands, and to the COO bend and the O-O stretch vibrations are given with the help of equation of motion (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 for the previously observed G conformer. The conformer assignment is confirmed by an analysis of the partially resolved rotational structures. The electronic origins for the T and G conformers of C2H5O2 are located at 7362(1) and 7592(1) cm-1, respectively.

Key concepts: Conformational isomerism, Spectroscopy, Molecular electronic transition, Chemistry, Atomic electron transition, Photochemistry, Electronic structure, Spectral line

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