A molecular orbital comparison of molybdenum-sulfur dimers with sulfide ligands bridged by CH2 and FeCp fragments

Daniel L DuBois, F. Kvietok, M. Rakowski DuBois

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Abstract

An extensive reactivity with hydrogen and unsaturated molecules has been characterized for the μ-sulfide ligands in (CpMo)2(μ-S) 2S2CH2 (2). However, the bridging disulfide ligand in the heteronuclear cluster [(CpMo)2(μS 2)(μ-S2FeCp)]+ (3) was not reactive toward hydrogen or olefins. Extended Huckel molecular orbital calculations have been carried out for 2 and for the hypothetical Fe-Mo cluster with bridging sulfides rather than a disulfide ligand [(CpMo)2(μ-S)2(S 2FeCp)]+ (3'). The electronic structures of complexes 2 and 3' are analyzed in terms of the Cp2Mo2S4 and methylene and the FeCp+ fragment orbitais, respectively. This approach leads to a qualitative understanding of the reasons for the structural and reactivity differences between 2 and 3.

Original languageEnglish
Pages (from-to)561-564
Number of pages4
JournalInorganic Chemistry
Volume32
Issue number5
DOIs
Publication statusPublished - 1993

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ASJC Scopus subject areas

  • Inorganic Chemistry
  • Physical and Theoretical Chemistry

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