The loss of C2H2 is a low activation energy dissociation channel for anthracene (C14H10) and acridine (C13H9N) cations. For the latter ion another prominent fragmentation pathway is the loss of HCN. We have studied these two dissociation channels by collision induced dissociation experiments of 50 keV anthracene cations and protonated acridine, both produced by electrospray ionization, in collisions with a neutral xenon target. In addition, we have carried out density functional theory calculations on possible reaction pathways for the loss of C2H2 and HCN. The mass spectra display features of multi-step processes, and for protonated acridine the dominant first step process is the loss of a hydrogen from the N site, which then leads to C2H2/HCN loss from the acridine cation. With our calculations we have identified three pathways for the loss of C2H2 from the anthracene cation, with three different cationic products: 2-ethynylnaphthalene, biphenylene, and acenaphthylene. The third product is the one with the overall lowest dissociation energy barrier. For the acridine cation our calculated pathway for the loss of C2H2 leads to the 3-ethynylquinoline cation, and the loss of HCN leads to the biphenylene cation. Isomerization plays an important role in the formation of the non-ethynyl containing products. All calculated fragmentation pathways should be accessible in the present experiment due to substantial energy deposition in the collisions.
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28 August 2011
Research Article|
August 25 2011
Unimolecular dissociation of anthracene and acridine cations: The importance of isomerization barriers for the C2H2 loss and HCN loss channels Available to Purchase
H. A. B. Johansson;
H. A. B. Johansson
1Department of Physics,
Stockholms University
, SE-106 91, Stockholm, Sweden
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H. Zettergren;
H. Zettergren
a)
1Department of Physics,
Stockholms University
, SE-106 91, Stockholm, Sweden
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A. I. S. Holm;
A. I. S. Holm
1Department of Physics,
Stockholms University
, SE-106 91, Stockholm, Sweden
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N. Haag;
N. Haag
1Department of Physics,
Stockholms University
, SE-106 91, Stockholm, Sweden
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S. Brøndsted Nielsen;
S. Brøndsted Nielsen
2Department of Physics and Astronomy,
Aarhus University
, DK-8000 Aarhus C, Denmark
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J. A. Wyer;
J. A. Wyer
2Department of Physics and Astronomy,
Aarhus University
, DK-8000 Aarhus C, Denmark
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M.-B. S. Kirketerp;
M.-B. S. Kirketerp
2Department of Physics and Astronomy,
Aarhus University
, DK-8000 Aarhus C, Denmark
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K. Støchkel;
K. Støchkel
2Department of Physics and Astronomy,
Aarhus University
, DK-8000 Aarhus C, Denmark
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P. Hvelplund;
P. Hvelplund
2Department of Physics and Astronomy,
Aarhus University
, DK-8000 Aarhus C, Denmark
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H. T. Schmidt;
H. T. Schmidt
1Department of Physics,
Stockholms University
, SE-106 91, Stockholm, Sweden
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H. Cederquist
H. Cederquist
1Department of Physics,
Stockholms University
, SE-106 91, Stockholm, Sweden
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H. A. B. Johansson
1
H. Zettergren
1,a)
A. I. S. Holm
1
N. Haag
1
S. Brøndsted Nielsen
2
J. A. Wyer
2
M.-B. S. Kirketerp
2
K. Støchkel
2
P. Hvelplund
2
H. T. Schmidt
1
H. Cederquist
1
1Department of Physics,
Stockholms University
, SE-106 91, Stockholm, Sweden
2Department of Physics and Astronomy,
Aarhus University
, DK-8000 Aarhus C, Denmark
a)
Author to whom correspondence should be addressed. Electronic mail: [email protected].
J. Chem. Phys. 135, 084304 (2011)
Article history
Received:
June 20 2011
Accepted:
August 02 2011
Citation
H. A. B. Johansson, H. Zettergren, A. I. S. Holm, N. Haag, S. Brøndsted Nielsen, J. A. Wyer, M.-B. S. Kirketerp, K. Støchkel, P. Hvelplund, H. T. Schmidt, H. Cederquist; Unimolecular dissociation of anthracene and acridine cations: The importance of isomerization barriers for the C2H2 loss and HCN loss channels. J. Chem. Phys. 28 August 2011; 135 (8): 084304. https://doi.org/10.1063/1.3626792
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