2015•International Journal of Mass SpectrometryOpen access

Isomer effects in fragmentation of Polycyclic Aromatic Hydrocarbons

Mark H. Stockett, Michael Gatchell, N. de Ruette, Linda Giacomozzi, Tao Chen, Patrick Rousseau, Sylvain Maclot, J.-Y. Chesnel, L. Adoui, Bernd Huber, Uldis Berzinsh, Henning T. Schmidt, Henning Zettergren, H. Cederquist

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Abstract

We have observed significant differences in the fragmentation patterns of isomeric Polycyclic Aromatic Hydrocarbon (PAH) cations following collisions with helium atoms at center-of-mass energies around 100 eV. This is in contrast to the situation at other collision energies or in photo-absorption experiments where isomeric effects are very weak and where the lowest-energy dissociation channels (H- and C 2 H 2 -loss) dominate in statistical fragmentation processes. In the 100 eV range, non-statistical fragmentation also competes and is uniquely linked to losses of single carbon atoms (CH x -losses). We find that such CH x -losses are correlated with the ionic ground state energy within a given group of isomers. We present results for three C 16 H 10 + , four C 18 H 12 + and five C 20 H 12 + isomers colliding with He.

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We have observed significant differences in the fragmentation patterns of isomeric Polycyclic Aromatic Hydrocarbon (PAH) cations following collisions with helium atoms at center-of-mass energies around 100 eV. This is in contrast to the situation at other collision energies or in photo-absorption experiments where isomeric effects are very weak and where the lowest-energy dissociation channels (H- and C 2 H 2 -loss) dominate in statistical fragmentation processes. In the 100 eV range, non-statistical fragmentation also competes and is uniquely linked to losses of single carbon atoms (CH x -losses). We find that such CH x -losses are correlated with the ionic ground state energy within a given group of isomers. We present results for three C 16 H 10 + , four C 18 H 12 + and five C 20 H 12 + isomers colliding with He.

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Available abstract

We have observed significant differences in the fragmentation patterns of isomeric Polycyclic Aromatic Hydrocarbon (PAH) cations following collisions with helium atoms at center-of-mass energies around 100 eV. This is in contrast to the situation at other collision energies or in photo-absorption experiments where isomeric effects are very weak and where the lowest-energy dissociation channels (H- and C 2 H 2 -loss) dominate in statistical fragmentation processes. In the 100 eV range, non-statistical fragmentation also competes and is uniquely linked to losses of single carbon atoms (CH x -losses). We find that such CH x -losses are correlated with the ionic ground state energy within a given group of isomers. We present results for three C 16 H 10 + , four C 18 H 12 + and five C 20 H 12 + isomers colliding with He.

Key concepts: Chemistry, Fragmentation (computing), Polycyclic aromatic hydrocarbon, Environmental chemistry, Computational chemistry, Computer science, Operating system

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