Spectroscopy of the Free Phenalenyl Radical

After benzene and naphthalene, the smallest polycyclic aromatic hydrocarbon bearing six-membered rings is the threefold-symmetric phenalenyl radical. Despite the fact that it is so fundamental, its electronic spectroscopy has not been rigorously scrutinized, in spite of growing interest in graphene...

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Published inJournal of the American Chemical Society Vol. 133; no. 37; pp. 14554 - 14557
Main Authors O’Connor, Gerard D, Troy, Tyler P, Roberts, Derrick A, Chalyavi, Nahid, Fückel, Burkhard, Crossley, Maxwell J, Nauta, Klaas, Stanton, John F, Schmidt, Timothy W
Format Journal Article
LanguageEnglish
Published United States American Chemical Society 21.09.2011
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Summary:After benzene and naphthalene, the smallest polycyclic aromatic hydrocarbon bearing six-membered rings is the threefold-symmetric phenalenyl radical. Despite the fact that it is so fundamental, its electronic spectroscopy has not been rigorously scrutinized, in spite of growing interest in graphene fragments for molecular electronic applications. Here we used complementary laser spectroscopic techniques to probe the jet-cooled phenalenyl radical in vacuo. Its spectrum reveals the interplay between four electronic states that exhibit Jahn–Teller and pseudo-Jahn–Teller vibronic coupling. The coupling mechanism has been elucidated by the application of various ab initio quantum-chemical techniques.
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ISSN:0002-7863
1520-5126
DOI:10.1021/ja206322n