X-ray structure of [Re(NO)2.09Br1.91(PPh3)2] and DFT studies of [Re(NO)2Br2(PPh3)2

Abstract

The crystal and molecular structure of [Re(NO)2.09Br1.91(PPh3)2] and DFT studies of [Re(NO)2Br2(PPh3)2] are reported. The linearly bonded nitrosyl ligands adopt cis geometry, and two bulky triphenylphosphine molecules occupy axial positions of a distorted octahedral coordination sphere. The cis-nitrosyl grouping with respect to PPh3 molecules (π-acid ligands) is the result of the electronic influence of the multiply bonded ligand, which forces the metal nonbonding d electrons to lie in the plane perpendicular to the M–NO bond axis.