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Optimizing small molecule activation and cleavage in three-coordinate M[N(R)Ar]3 complexes.

Gemma J Christian1, Robert Stranger, Brian F Yates

  • 1Department of Chemistry, Faculty of Science, Australian National University, Canberra, ACT 0200, Australia.

Inorganic Chemistry
|August 15, 2006
PubMed
Summary

Computational studies predict that specific three-coordinate metal complexes can activate and cleave small molecules like N2 and CO. Metals like Ta(II), W(III), and Nb(II) show promise for N2 cleavage, while a Re(III)Ta(III) dimer is best for CO cleavage.

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Area of Science:

  • * Inorganic Chemistry
  • * Organometallic Chemistry
  • * Computational Chemistry

Background:

  • * Three-coordinate metal systems M[N(R)Ar]3 activate diatomic molecules via dimer intermediates.
  • * Understanding metal suitability for small molecule activation is crucial for catalysis.

Purpose of the Study:

  • * To predict which metals are most effective for activating and cleaving N2, NO, CO, and CN(-).
  • * To investigate the relationship between metal-ligand bond strengths and small molecule activation.

Main Methods:

  • * Calculation of M-L bond energies in model complexes L-M(NH2)3 for various metals, oxidation states, and d(n) configurations.
  • * Analysis of N-N bond lengths and activation barriers for N2 cleavage in dimer intermediates.

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Main Results:

  • * Strongest M-O, M-N, and M-C bonds were found for d2, d3, and d4 metals, respectively.
  • * M-C and M-O bonds were stronger than M-N bonds for these configurations.
  • * Bond strengths increase down a group and to the left of a period for isoelectronic metals.
  • * N2 cleavage trends correlate with M-N bond energies.
  • * Ta(II), W(III), and Nb(II) complexes show favorable N2 cleavage.
  • * A Re(III)Ta(III) dimer is predicted to be best for CO cleavage.

Conclusions:

  • * Computational predictions guide the selection of metals for efficient small molecule activation.
  • * Ta(II), W(III), and Nb(II) are promising candidates for N2 cleavage.
  • * The Re(III)Ta(III) dimer offers a potential pathway for CO cleavage.