Donor Properties of a Series of Two-Electron Ligands

Abstract

A large group of two-electron donor ligands were compared and ranked with the help of DFT calculations. The following characteristics were considered: (a) C≡O stretching frequencies and distances of Ni(CO) 3 L, IrCl(CO) 2 L, and IrCp(CO)L, (b) Ir−(η 2 -C 2 H 4 ) bond enthalpies, stretching frequencies, and distances of IrCp(η 2 -H 2 C═CH 2 )L, (c) enthalpies of the ligand exchange reactions IrCp(CO)L + IrCpXe(PF 3 ) → IrCp(CO)(PF 3 ) + IrCpXeL and Ir (III) H 2 CpL + Ir (I) CpXe(PF 3 ) → Ir (III) H 2 Cp(PF 3 ) + Ir (I) CpXeL, (d) Ir−(η 2 -H 2 ) bond enthalpies and H−H distances of Os(η 2 -H 2 )Cl 2 (CO)L 2 . Useful trends and correlations have been established for several common ligand types.