Mor-Dalphos-Pd (II) oxidative addition complexes and related NH3 adducts: Insights into bonding and nonbonding interactions

• Stabilizing effects.
• Bonding properties.
• Wavefunction analysis.
• Nature of the chemical interactions.

The stabilizing effects and bonding properties of the Pd metallic center in [(κ2κ2-P,N-Mor-Dalphos)Pd(Ar)Cl] complexes and related NH3 adducts were investigated by density functional theory (DFT), the intrinsic bond orbital (IBO) approach and the Su–Li energy decomposition method (Su–Li EDA). The IBO analysis showed that the P atom from the P,N-Mor-Dalphos structure has stabilizing contributions in all Pd-Cl and Pd-NH3 bonds in the complexes. According to the Su–Li energy decomposition analysis, the main energy that drives the interaction between the [Mor-Dalphos-Pd(Ar)] moiety and Cl− is the electrostatic term, therefore, the electrostatic energy interaction between them might be an important factor for taking into account when designing other [Mor-Dalphos-Pd(Ar)]-Cl precatalysts.

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