Author: Maangeles ÚBeda

0000000001301532

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Maangeles ÚBeda

Stability of Dinuclear Phosphane Palladium(III) Complexes: A DFT Approach

Computational density functional theory studies have been carried out for the dinuclear ortho-metalated palladium(III) compounds [Pd2{μ-(C6H4)PPh2}2{μ-(X1-X2)}2Cl2]. These studies have shown that the electronic and steric properties of the auxiliary ligands (X1-X2 = bridging (carboxylato) or chelating (phenolato/acetylacetonato) O,O-donor ligands, bridging N,N-donor ligands (triazenido/formamidinato/pyrazolato), and bridging N,S-donor ligands) lead to systematic trends in their stability, highlighting that (a) the electronic nature of the donor atoms trans to the P has a clear trend, the replacement of hard donor atoms (O, N) by softer S donors generally reducing the stability of the compou…

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Pyrazole and Pyrazolate as Ligands in the Synthesis and Stabilization of New Palladium(II) and (III) Compounds.

The versatility of pyrazole/pyrazolate as ligands has allowed the synthesis and the structural characterization of four different types of new orthometalated palladium compounds, for which DFT calculations have been performed in order to investigate their relative stabilities. [Pd2{μ-(C6H4)PPh2}2{μ-(R,R'2pz)}2] (R = R' = H, 2a; R = Br, R' = H, 2b; R = CH3, R' = H, 2c; R = H, R' = CH3, 2d; R = Br, R' = CH3, 2e) compounds with exo-bidentate pyrazolatos are the first paddlewheel dinuclear palladium(II) compounds with pyrazolato bridging ligands described and characterized in the literature. In the process of the synthesis of 2a, a new tetranuclear intermediate compound, [Pd4{μ-(C6H4)PPh2}4(μ-p…

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