Revisiting the Reaction of Ru3(CO)12 with Ph2PCH2CH2PPh2: Synthesis, Crystal Structure, and DFT Study of Ru3(CO)8(µ-Ph2PCH2CH2PPh2)2

The reaction between Ru3(CO)12 and 1,2-bis(diphenylphosphino)ethane (dppe/ Ph2PCH2CH2PPh2) with the presence of sodium benzophenone ketyl radical anion in tetrahydrofuran resulted in the formation of the expected metal cluster Ru3(CO)8(-Ph2PCH2CH2PPh2)2.The compound was completely characterised by spectroscopic methods, and its molecular structure was confirmed by single-crystal X-ray diffraction.The structure of Ru3(CO)8(-Ph2PCH2CH2PPh2)2 was crystallised in triclinic system with P-1 group at a = 14.558(3), b = 18.869(5), c = 19.088(4), = 89.809(6), = 89.979(5) and = 89.968(6).The Ph2PCH2CH2PPh2 ligands are coordinated with 2- 2 bonding mode to Ru-Ru bonds.The structure was further analysed by Density Functional Theory (DFT) using hybrid GEN method exchange-correlation LanL2DZ for Ru metal and B3LYP/6-31G (d, p) basis set for all other atoms.The HOMO-LUMO energy gap and the Molecular Electrostatic Potential (MEP) were illustrated.