Ab initio dynamics and photoionization mass spectrometry reveal ion–molecule pathways from ionized acetylene clusters to benzene cation

Journal Article · Mon May 08 00:00:00 EDT 2017 · Proceedings of the National Academy of Sciences of the United States of America

DOI: https://doi.org/10.1073/pnas.1616464114 · OSTI ID:1355949

Stein, Tamar ^[1]; Bandyopadhyay, Biswajit ^[2]; Troy, Tyler P. ^[2]; Fang, Yigang ^[2]; Kostko, Oleg ^[2]; Ahmed, Musahid  ^[2]; Head-Gordon, Martin  ^[1]

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1. Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720,, Department of Chemistry, University of California, Berkeley, CA 94720
2. Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720,

Significance The formation of benzene and its cation constitutes a likely gateway to polycyclic aromatic hydrocarbons, which are the bridge to larger carbonaceous material such as soot in combustion processes and interstellar dust. Our paper reports computational and experimental results that address the long-standing puzzle of how ion–molecule reactions involving small unsaturated organics, such as acetylene, which is widespread in the interstellar medium, can lead to benzene cation. We present insights into the facile way in which C ₆ H ₆ ⁺ products, including benzene cation, can be accessed after ionization of cold isolated neutral clusters, and show that there is a catalytic role for what are nominally spectator acetylene molecules.

• Sponsoring Organization: USDOE
• Grant/Contract Number: AC02-05CH11231
• OSTI ID: 1355949
• Journal Information: Proceedings of the National Academy of Sciences of the United States of America, Journal Name: Proceedings of the National Academy of Sciences of the United States of America Journal Issue: 21 Vol. 114; ISSN 0027-8424
• Publisher: Proceedings of the National Academy of SciencesCopyright Statement
• Country of Publication: United States
• Language: English