[60]Fullerene-metal cluster complexes: Understanding novel η and η bonding modes of metallofullerenes

Young Kyu Han, Kyoung Hoon Kim, Jong Chan Kim, Bo Keun Park, Joon T. Park

Research output: Contribution to journalArticlepeer-review

6 Scopus citations

Abstract

We performed extensive density functional calculations on various metallofullerene complexes and their polyanions to gain insight into novel η1 and η2[6:5] motal (M)-C60 bonding modes. For LnMC60 (L =ligand), the η1 mode is calculated to be the most stable, followed by η2[6:5] and η2[6:6] for -3 anions, in contrast to η2[6:6] >> η2[6:5]= η1 for neutral cases. This observation is responsible for the transformation from η2[6:6] to η1 for LnM3C60, such as [OS3(CO)9C60], upon successive electron reductions. Our onergy partitioning analysis (EPA) indicates that the π-type character of η2[6:6] is much larger than that of η2[6:5], An electron addition decreases the π-type interaction of both the η2[6:6] and η2[6:5] modes by about 35%, whereas it has little effect on σ-type interactions. Because of the large proportion of π-character in η2[6:6] coordination, the stability of η2[6:6] coordination decreases steeply as electron reductions continue. On the basis of the EPA results, we could explain why the reaction of [Os3(CO)8(CNR)(μ3η 2[6:6], η2[6:6]-C60)] (R = CH 2Ph) With CNR (4e donor) produces [Os3(CO) 8(CNR)(μ3-CNR)(μ31- C60)]. The η1 and η2[6:5] bonding modes of M-C60 are crucial to fully understand the bonding nature of M-C60 bonds in exohedral metall of ullerene complexes.

Original languageEnglish
Pages (from-to)1530-1535
Number of pages6
JournalEuropean Journal of Inorganic Chemistry
Issue number10
DOIs
StatePublished - 2010

Keywords

  • Bonding modes
  • Cluster compounds
  • Density functional calculations
  • Fullerenes
  • Transition metals

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