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Issue 2, 2017
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Primary vs. secondary H-atom abstraction in the Cl-atom reaction with n-pentane

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Abstract

Velocity map imaging (VMI) measurements and quasi-classical trajectory (QCT) calculations on a newly developed, global potential energy surface (PES) combine to reveal the detailed mechanisms of reaction of Cl atoms with n-pentane. Images of the HCl (v = 0, J = 1, 2 and 3) products of reaction at a mean collision energy of 33.5 kJ mol−1 determine the centre-of-mass frame angular scattering and kinetic energy release distributions. The HCl products form with relative populations of J = 0–5 levels that fit to a rotational temperature of 138 ± 13 K. Product kinetic energy release distributions agree well with those derived from a previous VMI study of the pentyl radical co-product [Estillore et al., J. Chem. Phys. 2010, 132, 164313], but the angular distributions show more pronounced forward scattering. The QCT calculations reproduce many of the experimental observations, and allow comparison of the site-specific dynamics of abstraction of primary and secondary H-atoms. They also quantify the relative reactivity towards Cl atoms of the three different H-atom environments in n-pentane.

Graphical abstract: Primary vs. secondary H-atom abstraction in the Cl-atom reaction with n-pentane

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Publication details

The article was received on 19 Oct 2016, accepted on 12 Dec 2016 and first published on 12 Dec 2016


Article type: Paper
DOI: 10.1039/C6CP07164C
Citation: Phys. Chem. Chem. Phys., 2017,19, 1614-1626
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    Primary vs. secondary H-atom abstraction in the Cl-atom reaction with n-pentane

    S. Pandit, B. Hornung, G. T. Dunning, T. J. Preston, K. Brazener and A. J. Orr-Ewing, Phys. Chem. Chem. Phys., 2017, 19, 1614
    DOI: 10.1039/C6CP07164C

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