Home > Publications database > Kekulene: On-Surface Synthesis, Orbital Structure, and Aromatic Stabilization > print

001     894718
005     20230815122844.0
024 7 _ |a 10.1021/acsnano.0c06798
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100 1 _ |a Haags, Anja
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245 _ _ |a Kekulene: On-Surface Synthesis, Orbital Structure, and Aromatic Stabilization
260 _ _ |a Washington, DC
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520 _ _ |a We revisit the question of kekulene’s aromaticity by focusing on the electronic structure of its frontier orbitals as determined by angle-resolved photoemission spectroscopy. To this end, we have developed a specially designed precursor, 1,4,7(2,7)-triphenanthrenacyclononaphane-2,5,8-triene, which allows us to prepare sufficient quantities of kekulene of high purity directly on a Cu(111) surface, as confirmed by scanning tunneling microscopy. Supported by density functional calculations, we determine the orbital structure of kekulene’s highest occupied molecular orbital by photoemission tomography. In agreement with a recent aromaticity assessment of kekulene based solely on C–C bond lengths, we conclude that the π-conjugation of kekulene is better described by the Clar model rather than a superaromatic model. Thus, by exploiting the capabilities of photoemission tomography, we shed light on the question which consequences aromaticity holds for the frontier electronic structure of a π-conjugated molecule.
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700 1 _ |a Reichmann, Alexander
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700 1 _ |a Fan, Qitang
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700 1 _ |a Egger, Larissa
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700 1 _ |a Kirschner, Hans
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700 1 _ |a Naumann, Tim
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700 1 _ |a Werner, Simon
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700 1 _ |a Vollgraff, Tobias
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700 1 _ |a Sundermeyer, Jörg
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700 1 _ |a Eschmann, Lukas
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700 1 _ |a Yang, Xiaosheng
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700 1 _ |a Brandstetter, Dominik
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700 1 _ |a Posseik, Francois
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700 1 _ |a Koller, Georg
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700 1 _ |a Gottwald, Alexander
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700 1 _ |a Richter, Mathias
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700 1 _ |a Ramsey, Michael G.
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700 1 _ |a Rohlfing, Michael
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700 1 _ |a Puschnig, Peter
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700 1 _ |a Gottfried, J. Michael
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700 1 _ |a Soubatch, Serguei
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700 1 _ |a Tautz, F. Stefan
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773 _ _ |a 10.1021/acsnano.0c06798
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856 4 _ |u https://juser.fz-juelich.de/record/894718/files/acsnano.0c06798.pdf
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