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Solvent-Dependent Structure of Iridium Dihydride Complexes: Different Geometries at Low and High Dielectricity of the Medium.

In English

Författare

Summary, in English

The hydride iridium pincer complex [(PCyP)IrH2 ] (PCyP=cis-1,3-bis[(di-tert-butylphosphino)methyl]cyclohexane, 1) reveals remarkably solvent-dependent hydride chemical shifts, isotope chemical shifts, JHD and T1 (min), with rHH increasing upon moving to more polar medium. The only known example of such behaviour (complex [(POCOP)IrH2 ], POCOP=2,6-(tBu2 PO)2 C6 H3 ) was explained by the coordination of a polar solvent molecule to the iridium (J. Am. Chem. Soc. 2006, 128, 17114). Based on the existence of an agostic bond between α-C-H and iridium in 1 in all solvents, we argue that the coordination of solvent can be rejected. DFT calculations revealed that the structures of 1 and [(POCOP)IrH2 ] depend on the dielectric permittivity of the medium and these compounds adopt trigonal-bipyramidal geometries in non-polar media and square-pyramidal geometries in polar media.

Publiceringsår

2016-03-14

Språk

Engelska

Sidor

4078-4086

Publikation/Tidskrift/Serie

Chemistry - A European Journal

Volym

22

Issue

12

Dokumenttyp

Artikel i tidskrift

Förlag

Wiley-Blackwell

Ämne

  • Analytical Chemistry

Nyckelord

  • density functional calculations
  • hydrides
  • iridium
  • Pincer complexes
  • solvent effects

Status

Published

ISBN/ISSN/Övrigt

  • ISSN: 1521-3765