Table 2 Calculated energy of Pd complex, Pd(OAc)2 and ligands

From: N, N’-bidentate ligand anchored palladium catalysts on MOFs for efficient Heck reaction

 

E(complex)a,b

E(Pd(OAc)2)a,b

E(ligand)a,b

Binding energy (kal/mol)

Pd-APBA

−1308.680557

 

−723.527928

−94.65

  

−585.00179

  

Pd-BCA

−1269.305247

 

−684.184168

−74.85

  1. aSingle point energies were conducted at the B3LYP-D3/6-311G+(d,p)-SDD level of theory.
  2. bThe value is measured in Hartree.
Back to article page