Unimolecular reaction dynamics from kinetic energy release distributions. 8. Protonated fluorobenzene and structure of the phenyl ion

Lorquet, Jean-Claude; Lorquet, Andrée

doi:10.1021/jp004143j

Article (Scientific journals)

Unimolecular reaction dynamics from kinetic energy release distributions. 8. Protonated fluorobenzene and structure of the phenyl ion

Lorquet, Jean-Claude; Lorquet, Andrée

2001 • In Journal of Physical Chemistry. A, 105 (15), p. 3719-3724

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https://hdl.handle.net/2268/186604

DOI
10.1021/jp004143j

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Keywords :

Kinetic energy release distribution (KERD); Bimodal dissociation; Maximum entropy method

Abstract :

[en] A previous interpretation of the kinetic energy release distribution (KERD) observed in the fragmentation of protonated fluorobenzene is confirmed by a maximum entropy analysis. The KERD is bimodal, with an intense and broad component due to the production of the cyclic phenyl ion. Ab initio calculations indicate the existence of several open-chain isomers, with an energy about 1.0-1.2 eV higher than that of the phenyl ring. A weaker component of the KERD corresponds to the formation of one or several of these acyclic structures. Its abundance represents about 6% of the main component (but drops down to 3% for the perdeuterated isomer). More translational energy than the statistical estimate is released during the dissociation process because of the presence of a barrier along the reaction path leading to the generation of the cyclic phenyl ion. About one-half of the energy of the barrier is released as translation, thereby indicating the operation of strong exit-channel interactions between separating fragments. © 2001 American Chemical Society.

Disciplines :

Chemistry

Author, co-author :

Lorquet, Jean-Claude ; Université de Liège > Relations académiques et scientifiques (Sciences)

Lorquet, Andrée ; Université de Liège - ULiège > Département de chimie (sciences) > Laboratoire de dynamique moléculaire

Language :

English

Title :

Unimolecular reaction dynamics from kinetic energy release distributions. 8. Protonated fluorobenzene and structure of the phenyl ion

Publication date :

2001

Journal title :

Journal of Physical Chemistry. A

ISSN :

1089-5639

eISSN :

1520-5215

Publisher :

American Chemical Society, Washington, United States - District of Columbia

Volume :

105

Issue :

Pages :

3719-3724

Peer reviewed :

Peer Reviewed verified by ORBi

Available on ORBi :

since 08 October 2015

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