Quantum chemistry studies on the Ru-M interactions and the 31P NMR in [Ru(CO)3(Ph2Ppy)2(MCl2)] (MÂ =Â Zn, Cd, Hg)

Density functional theory PBE0 method was applied to study the Ru-M interactions and their effects on 31P NMR in complexes [Ru(CO)3(Ph2Ppy)2MCl2] (M = Zn; Cd; Hg). The 31P chemical shifts of complexes were calculated by PBE0-GIAO method. Meanwhile, the stabilities of binuclear complexes were discussed by binding energies.