Tungsten(VI) N-heterocyclic carbene complexes: synthetic, structural, and computational study

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15 Citations (Scopus)


The reaction of WOCl4 with 1,3-bis(2,6-diisopropylphenyl)imidazol-2-ylidene (Idipp) leads to an orange solid whose spectroscopic data are consistent with the 1:1 adduct [WOCl4(Idipp)]. Computational studies at the DFT level further support this formulation. Exposure of this compound to the atmosphere results in rapid hydrolysis to various imidazolium salts. If air diffuses very slowly into solutions of [WOCl4(Idipp)], it also undergoes slow hydrolysis to form [WO2Cl2(Idipp)]. This has been crystallographically characterized and is the first five-coordinate, 1:1 adduct of WO2Cl2. This complex has also been subject to DFT calculations, and its metal-ligand bonding has been explored. The carbene-metal interaction is primarily σ-donor in nature. The mechanism of the hydrolysis has also been probed by computational methods, revealing a plausible, low-energy reaction pathway.

Original languageEnglish
Pages (from-to)6262–6269
Number of pages8
Issue number22
Early online date3 Nov 2011
Publication statusPublished - 28 Nov 2011


  • carbene complexes
  • N-heterocyclic carbene complexes
  • organometallics
  • synthetic
  • structural
  • computational study

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