The crystal structure of [bis(diphenylphosphino)methane]bis(trimethylphosphine)platinum(II) chloride dihydrate, [Pt(C3H9P)2(C25H22P2)]Cl2.2H2O, contains [Pt(PMe3)2(dppm)]2+ cations with the PtII ion bound to a distorted square-planar arrangement of one chelating dppm ligand and two PMe3...
The nature of the metal-ligand bond was investigated with an energy decomposition analysis. The geometry optimizations gave for most compounds T-shaped structures with nearly linear P-M-P angles where the [EX.sub.3] ligand has either a staggered or eclipsed conformation with respect to the PMP...
The DFT-D3 dispersion corrections to the BDEs between the metal fragments [(PMe3)2M] and ligand fragment [(S2O)] for the TPSS functional are in the range 7.17.3 kcal路mol1, which are smaller than the corresponding DFT-D3(BJ) dispersion corrections (9.410.6 kcal路mol1).doi:10.1002/...
The Mulliken charge analysis shows that the overall charge flows from phosphinidene ligand to metal fragment. The energy decomposition analysis divulged that the contribution of the electrostatic interaction Delta E-elstat in all studied complexes is larger (54.5%-61.3%) than the orbital interactions...
The partial charges on the [EMes]+ fragments (0.67–0.93) indicate that the overall charges flow from the metal fragments to the [EMes]+ fragments. The nature of MoE bonds also investigated by means of energy decomposition analysis which reveals that the metal–ligand π-orbital interactions...