X-ray structure of [Re(NO)_2.09Br_1.91(PPh₃)₂] and DFT studies of [Re(NO)₂Br₂(PPh₃)₂]

Abstract

X-ray structure of [Re(NO) 2.09 Br 1.91 (PPh 3 ) 2 ] and DFT studies of [Re(NO) 2 Br 2 (PPh 3 ) 2 ], Journal of Coordination Chemistry, 59:04, 445-456, The crystal and molecular structure of [Re(NO) 2.09 Br 1.91 (PPh 3 ) 2 ] and DFT studies of [Re(NO) 2 Br 2 (PPh 3 ) 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 PPh 3 molecules (-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.