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Issue 12, 2001
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Mechanism of the 1-C4H9+ O reaction and the kinetics of the intermediate 1-C4H9O radical

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The 1-C4H9 + O reaction has been investigated in two quasi-static reactors with different detection systems. From a time-resolved measurement of OH formation by laser induced fluorescence (T = 295 K, p = 21 mbar, bath gas: He) an inverted vibrational state distribution for OH X2Π ([italic v (to differentiate from Times ital nu)] = 0, 1, 2) was observed. By using Fourier transform infrared spectroscopy, relative product yields of 0.55 ± 0.08 for 1-C4H8, 0.397 ± 0.05 for HCHO and 0.053 ± 0.02 for C3H7CHO were determined (T = 298 K, p = 2 mbar, bath gas: He). The results are explained in terms of the formation and subsequent decomposition of an intermediate chemically activated 1-C4H9O radical and a competing abstraction channel leading directly to OH + 1-C4H8. A modeling by statistical rate theory based on ab initio results for the stationary points of the potential energy surface of C4H9O allows the quantitative description of the product branching ratios. From this modeling, threshold energies of E06 = 55 ± 6 and E07 = 88 ± 6 kJ mol−1 for the β-C–C and the β-C–H bond dissociation, respectively, in 1-C4H9O are obtained. For the 1,5 H atom shift, a most probable value of E05 = 40 ± 5 kJ mol−1 follows from a comparison of our quantum chemical results with data from the literature.

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Publication details

The article was received on 03 Jan 2001, accepted on 01 Mar 2001 and first published on 09 Apr 2001

Article type: Paper
DOI: 10.1039/B100149N
Citation: Phys. Chem. Chem. Phys., 2001,3, 2365-2371
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    Mechanism of the 1-C4H9 + O reaction and the kinetics of the intermediate 1-C4H9O radical

    W. Hack, K. Hoyermann, C. Kersten, M. Olzmann and B. Viskolcz, Phys. Chem. Chem. Phys., 2001, 3, 2365
    DOI: 10.1039/B100149N

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