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

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Primary vs. secondary H-atom abstraction in the Cl-atom reaction with n-pentane. / Pandit, Shubhrangshu; Hornung, Balazs; Dunning, Greg; Preston, Tj; Brazener, Kristian; Orr-Ewing, Andrew.

In: Physical Chemistry Chemical Physics, Vol. 19, 14.01.2017, p. 1614-1626.

Research output: Contribution to journalArticle

Harvard

Pandit, S, Hornung, B, Dunning, G, Preston, T, Brazener, K & Orr-Ewing, A 2017, 'Primary vs. secondary H-atom abstraction in the Cl-atom reaction with n-pentane', Physical Chemistry Chemical Physics, vol. 19, pp. 1614-1626. https://doi.org/10.1039/C6CP07164C

APA

Pandit, S., Hornung, B., Dunning, G., Preston, T., Brazener, K., & Orr-Ewing, A. (2017). Primary vs. secondary H-atom abstraction in the Cl-atom reaction with n-pentane. Physical Chemistry Chemical Physics, 19, 1614-1626. https://doi.org/10.1039/C6CP07164C

Vancouver

Pandit S, Hornung B, Dunning G, Preston T, Brazener K, Orr-Ewing A. Primary vs. secondary H-atom abstraction in the Cl-atom reaction with n-pentane. Physical Chemistry Chemical Physics. 2017 Jan 14;19:1614-1626. https://doi.org/10.1039/C6CP07164C

Author

Pandit, Shubhrangshu ; Hornung, Balazs ; Dunning, Greg ; Preston, Tj ; Brazener, Kristian ; Orr-Ewing, Andrew. / Primary vs. secondary H-atom abstraction in the Cl-atom reaction with n-pentane. In: Physical Chemistry Chemical Physics. 2017 ; Vol. 19. pp. 1614-1626.

Bibtex

@article{cd3b09289f9f4e5f8a1498d71466d408,
title = "Primary vs. secondary H-atom abstraction in the Cl-atom reaction with n-pentane",
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.",
author = "Shubhrangshu Pandit and Balazs Hornung and Greg Dunning and Tj Preston and Kristian Brazener and Andrew Orr-Ewing",
year = "2017",
month = "1",
day = "14",
doi = "10.1039/C6CP07164C",
language = "English",
volume = "19",
pages = "1614--1626",
journal = "Physical Chemistry Chemical Physics",
issn = "1463-9076",
publisher = "The Royal Society of Chemistry",

}

RIS - suitable for import to EndNote

TY - JOUR

T1 - Primary vs. secondary H-atom abstraction in the Cl-atom reaction with n-pentane

AU - Pandit, Shubhrangshu

AU - Hornung, Balazs

AU - Dunning, Greg

AU - Preston, Tj

AU - Brazener, Kristian

AU - Orr-Ewing, Andrew

PY - 2017/1/14

Y1 - 2017/1/14

N2 - 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.

AB - 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.

U2 - 10.1039/C6CP07164C

DO - 10.1039/C6CP07164C

M3 - Article

VL - 19

SP - 1614

EP - 1626

JO - Physical Chemistry Chemical Physics

JF - Physical Chemistry Chemical Physics

SN - 1463-9076

ER -