Agostic interactions in alkyl derivatives of sterically hindered tris(pyrazolyl)borate complexes of niobium

Michel Etienne, John E. McGrady, Feliu Maseras

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39 Citations (Scopus)

Abstract

This review describes how the joint experimental and computational study of a series of niobium(tris(pyrazolyl))(chloride)(alkyne)(alkyl) complexes has unearthed a very rich chemistry involving a variety of agostic interactions between the alkyl chain and the niobium centre. α and β C{single bond}H agostic, as well as α C{single bond}C agostic coordination, have been observed, in some cases in dynamic equilibrium within the same complex. The application of experimental and computational (DFT and DFT/MM) techniques reveals the subtle interplay of steric and electronic interactions that control the relative stability of these species. This analysis also sheds light on the electronic origin of agostic distortions in early transition metal centres. © 2008 Elsevier B.V. All rights reserved.
Original languageEnglish
Pages (from-to)635-646
JournalCoordination Chemistry Reviews
Volume253
Issue number5-6
DOIs
Publication statusPublished - 1 Mar 2009

Keywords

  • Agostic interactions
  • Density functional theory
  • Density functional theory/molecular mechanics
  • Niobium complexes

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