A Systematic Density Functional Theory Study of the Complete De–ligation of Ru3(CO)12

Reuben White, Trystan Bennett, Vladimir Golovko, Gunther Andersson, Gregory Metha

    Research output: Contribution to journalArticlepeer-review

    8 Citations (Scopus)


    Ru3(CO)12 was systematically de-ligated computationally and the energetic minima for all structures were calculated using density functional theory at the M06/SDD/cc-pvdz level of theory. The lowest energy electronic configuration of the clusters Ru3(CO)12 to Ru3(CO)3 was found to be a singlet state, while for Ru3(CO)2, Ru3(CO)1 and Ru3 the minimum spin state was predicted to be quintet, septet, and nonet, respectively. The CO binding energies for all structures was found to increase approximately linearly with de-ligation from Ru3(CO)12 to Ru3(CO)5, whereupon the binding energy decreased from this structure to Ru3CO. The average bond length of terminally bound CO ligands on each cluster was found to be larger than free carbon monoxide in all cases, and increased from 1.147 Å for Ru3(CO)12, to 1.161 Å for Ru3CO.

    Original languageEnglish
    Pages (from-to)1163-1167
    Number of pages5
    Issue number6
    Publication statusPublished - 1 May 2016


    • Ru CO
    • atomically precise clusters
    • carbon monoxide ligands
    • de-ligation
    • density functional theory
    • ruthenium clusters
    • triruthenium dodecacarbonyl


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