Reaction of [Mo6S8(PEt3)6] and NOBF4: structure and molecular orbital calculation of an octahedral cluster complex [Mo6S8(NO)(PEt3)5]‡

Abstract

An octahedral cluster complex [Mo₆S₈(NO)(PEt₃)₅] 2 and a dodecanuclear cluster complex [Mo₁₂S₁₆(PEt₃)₁₀] have been obtained by the reaction of [Mo₆S₈(PEt₃)₆] with NOBF₄. A crystallographic study of 2 shows a tetragonal distortion of the cluster core where the nitrosyl-co-ordinated molybdenum atom projects outward. Molecular orbital calculations on 2 indicate that the distortion of the cluster core enhances the π-back donation to the nitrosyl ligand.