Energi og miljø

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

Pandit, S. , Hornung, B. , Dunning, G.T. , Preston, T.J. , Brazener, K. , Orr-Ewing, A.J.
Physical chemistry Chemical physics, Vol. 19, no. 2 (2017), 1614-1626
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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.
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