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- W2026875250 abstract "The reaction of [η5-C5H5-(η5-C5H4CMe2C6H4Me)Zr(CH2Ph)2](1) with the cation generating agent B(C6F5)3 was studied by means of multinuclear NMR and density functional theory (DFT) methods. The clean reaction in CD2Cl2 at –60 °C yielded the cationic compound [η5-C5H5-(η5:η1-C5H4-CR2C6H4R)Zr(η2-CH2Ph)] (R = Me: 2, R = H: 3), with a tolyl moiety coordinated to the cationic zirconium centre, in addition to the expected η2-coordination of the benzyl moiety. Both coordinations were unambiguously assigned by multinuclear one- and two-dimensional NMR spectroscopy. Detailed DFT calculations of congener 3 at the B3LYP level of theory explain the unusual chemical shift of the coordinated atom of the tolyl moiety. Furthermore, detailed electronic analysis (Bader and NBO analysis) were undertaken to ascertain the type of coordination (agostic versus electrostatic) that the tolyl moiety adopts. (© Wiley-VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2007)" @default.
- W2026875250 created "2016-06-24" @default.
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- W2026875250 date "2007-05-15" @default.
- W2026875250 modified "2023-09-26" @default.
- W2026875250 title "Synthesis, Reactivity and DFT Investigation of a Cationic Zirconocene Benzyl Compound with an Appended Phenyl Group" @default.
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- W2026875250 doi "https://doi.org/10.1002/ejic.200700002" @default.
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