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Møller-Plesset 2 and density functional theory studies of the interaction between aromatic compounds and Zn-porphyrins

Abstract:

The M05 and M06 family of functionals were tested in the study of the interaction of five aromatic compounds with a Zn-porphyrin model and their results were compared with those obtained with dispersive functionals (APFD and B97D3), B3LYP and the MP2 methodology. Results obtained with the MP2 methodology and functionals showed that interaction between aromatic compounds and Zn-porphyrin molecule is more like to a metal-ethylene interaction than a common cation-π cloud of an aromatic ring. Among all hybrid meta functionals analyzed, M06HF displayed the lowest mean absolute errors for the interaction energy and the structural parameters with respect to the MP2/6-311+G(d) methodology. Hartree-Fock exchange seems to play an important role in the performance of the M05 and M06 functionals for the description of the structural interaction of aromatic compounds with metal-porphyrin molecules.