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Skeletal Isomerism in Mixed Transition-Metal (M)/Main-Group (E) Clusters Exhibiting an Octahedral M4E2 Core

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Abstract

DFT calculations have been carried out on a series of isoelectronic M4E2(CO)12 (M=Os, Ru, Fe; E=Bi, As, P, N, CH, SiH) clusters which exhibit an octahedral M4E2 core. For these clusters two different octahedral topologies are possible, one in which the E atoms are bonded together and one in which they occupy opposite vertices. Calculations show that the energy difference between both skeletal isomers is dominated by the strength of the E–E bonding and that it tends to decrease significantly when M is a 4d or 5d metal. These results are discussed in the light of the arrangement of the avalaible experimental structures and in particular of those of Ru4Bi2(CO)12 and Os4Bi2(CO)12.

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Authors and Affiliations

  1. Laboratoire de Chimie Théorique, Université des Sciences et de la Technologie Houari Boumediene, BP 32, El Alia, 16111 Bab Ezzouar, Alger, Algérie, France

    Nabila Suad Lokbani-Azzouz

  2. Laboratoire de Chimie du Solide et Inorganique Moléculaire, UMR CNRS 6511, Institut de Chimie de Rennes, Université de Rennes 1, 35042, Rennes Cedex, France

    Abdou Boucekkine, Jean-François Halet & Jean-Yves Saillard

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  1. Nabila Suad Lokbani-Azzouz
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  2. Abdou Boucekkine
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  3. Jean-François Halet
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  4. Jean-Yves Saillard
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Correspondence to Jean-Yves Saillard.

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Lokbani-Azzouz, N.S., Boucekkine, A., Halet, JF. et al. Skeletal Isomerism in Mixed Transition-Metal (M)/Main-Group (E) Clusters Exhibiting an Octahedral M4E2 Core. Journal of Cluster Science 14, 49–60 (2003). https://doi.org/10.1023/A:1022901524393

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