A Search by NBO Analysis for Syndetic Donation in Known X‐ray Structures of Transition Metal Complexes with Close Aromatic Ring C–H···Metal Approaches

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M. Arif Sajjad; Peter Schwerdtfeger; John A. Harrison; Alastair J. Nielson

2020

Scholarcy highlights

  • Please note: The publisher is not responsible for the content or functionality of any supporting information supplied by the authors
  • Natural bond orbital analysis obtained from density functional theory calculations shows that where close approaches of aromatic ring C–H bond hydrogens to transition metal centers indicate an agostic interaction might be present, the angle the ring makes with the coordination plane and the metal···Cagostic separation can determine how significant are the agostic, syndetic and back-donations that are present
  • The study reveals that in the few X-ray crystal structures that are known where agostic bonding is present, the interaction is weak, but the presence of syndetic donation is confirmed in the solid state but is small in magnitude
  • The work reinforces the multicomponent nature of agostic interactions involving aromatic rings
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