Delfs, ChristopherStranger, RobertMcDonagh, AndrewHumphrey, Mark2015-12-130022-328Xhttp://hdl.handle.net/1885/91294The electronic structure of the complexes trans-[M(C≡CR)Cl(PH3)4] (M = Fe, Ru, Os; R = H, Ph, C6H4NO2-4) has been investigated using approximate density functional theory in order to examine the M-C back-bonding interaction. For all three metal systems,Keywords: Density functional theory; Metal-carbon backbonding; Relativistic effects20002015-12-12