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    • Keywords


      Ruthenium carbonyl clusters; extended Hückel MO calculations; reductive carbonylation of nitrobenzene

    • Abstract


      Molecular orbital calculations (EHMO) have been performed on five ruthenium carbonyl clusters considered to be involved in the reductive carbonylation of nitrobenzene. The bonding in the isocyanate cluster, [HRu3(CO)9(HNCO)], is shown to arise mainly from the interaction between the LUMO of HNCO and HOMO of the [HRu3(CO)9] fragment. The relative stabilities of this cluster, two of its isomers and the CO-eliminated cluster [HRu3(CO)9(HN)], are also commented upon. The calculated results are in accordance with empirical kinetic data.

    • Author Affiliations


      Sumit Bhaduri1 2 Abhijit Chatterjee3 Sourav Pal3 Shilpa Tawde1 Doble Mukesh1

      1. Alchemie Research Centre, Thane-Belapur Road, P O Box 155, Thane - 400 601, India
      2. ACC, Research and Consultancy Directorate, CRC Complex, LBS Marg, Thane - 400 604, India
      3. National Chemical Laboratory, Pune - 411 008, India
    • Dates

  • Journal of Chemical Sciences | News

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