Reactivity of alkynes toward M-η2-CS2 metal complexes. 2. A theoretical discussion on the coupling products obtainable with iron fragments and their relative stability

Jing Li, Roald Hoffmann, Carlo Mealli, Jérôme Silvestre

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Complexes of the type (CO)2(PR3)2Fe-η2-CS2, known to yield different coupling products with alkynes, are studied. In particular two products, the metallocycle L4Fe-C(S)C(R)C(R)S and the 1,3-dithiol-2-ylidene L4Pe-CSC(R)C(R)S, isomerize easily and, for an appropriate choice of the phosphine ligands, are in equilibrium. Extended Hückel calculations and qualitative MO theory are used to analyze the electronic features of these compounds and their possible interconversion pathways. The study illustrates the major orbital effects and, indirectly, the electrostatic effects that may become selective at a certain point of the reaction.

Original languageEnglish
Pages (from-to)1921-1928
Number of pages8
Issue number8
Publication statusPublished - 1989


ASJC Scopus subject areas

  • Inorganic Chemistry
  • Organic Chemistry

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