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Dichlorophenyl Derivatives of La@C3v(7)-C82: Endohedral Metal Induced Localization of Pyramidalization and Spin on a Triple-Hexagon Junction

Authors

  • Prof. Dr. Takeshi Akasaka,

    Corresponding author
    1. Centre for Tsukuba Advanced Research Alliance, University of Tsukuba, Ibaraki 305-8577 (Japan), Fax: (+81) 298-53-6409
    • Centre for Tsukuba Advanced Research Alliance, University of Tsukuba, Ibaraki 305-8577 (Japan), Fax: (+81) 298-53-6409
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  • Dr. Xing Lu,

    1. Centre for Tsukuba Advanced Research Alliance, University of Tsukuba, Ibaraki 305-8577 (Japan), Fax: (+81) 298-53-6409
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  • Hidenori Kuga,

    1. Centre for Tsukuba Advanced Research Alliance, University of Tsukuba, Ibaraki 305-8577 (Japan), Fax: (+81) 298-53-6409
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  • Dr. Hidefumi Nikawa,

    1. Centre for Tsukuba Advanced Research Alliance, University of Tsukuba, Ibaraki 305-8577 (Japan), Fax: (+81) 298-53-6409
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  • Dr. Naomi Mizorogi,

    1. Centre for Tsukuba Advanced Research Alliance, University of Tsukuba, Ibaraki 305-8577 (Japan), Fax: (+81) 298-53-6409
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  • Prof. Dr. Zdenek Slanina,

    1. Centre for Tsukuba Advanced Research Alliance, University of Tsukuba, Ibaraki 305-8577 (Japan), Fax: (+81) 298-53-6409
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  • Dr. Takahiro Tsuchiya,

    1. Centre for Tsukuba Advanced Research Alliance, University of Tsukuba, Ibaraki 305-8577 (Japan), Fax: (+81) 298-53-6409
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  • Dr. Kenji Yoza,

    1. Bruker AXS K. K., Yokohama, Kanagawa 221-0022 (Japan)
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  • Prof. Dr. Shigeru Nagase

    Corresponding author
    1. Department of Theoretical and Computational Molecular Science, Institute for Molecular Science, Okazaki 444-8585 (Japan)
    • Department of Theoretical and Computational Molecular Science, Institute for Molecular Science, Okazaki 444-8585 (Japan)
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  • This work was supported in part by a Grant-in-Aid for Scientific Research on Innovative Areas (No. 20108001, “pi-Space”), a Grant-in-Aid for Scientific Research (A) (No. 20245006), The Next Generation Super Computing Project (Nanoscience Project), Nanotechnology Support Project, and a Grant-in-Aid for Scientific Research on Priority Area (Nos. 20036008, 20038007) from the Ministry of Education, Culture, Sports, Science, and Technology of Japan. H.N. thanks the Japan Society for the Promotion of Science (JSPS) for the Research Fellowship for Young Scientists.

Abstract

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Einflussreicher Gast: Eine Röntgen-Strukturanalyse belegt, dass der Dichlorphenylsubstituent der Titelverbindung über eine Einfachbindung mit einem Kohlenstoffatom am Schnittpunkt dreier Sechsecke verknüpft ist. Die Auftragung berechneter p-Orbitalachsenvektor(POAV)-Werte gegen die SOMO-Spindichte weist für dieses C-Atom einen ausgeprägt radikalischen Charakter infolge starker Metall-Käfig-Wechselwirkungen aus (siehe Graph).

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