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2021•Russian Journal of Coordination ChemistryRequires access

Quantum Chemical Study of the Structures and Stability of Copper(II) Bis(diketonate) Dimers

А. Г. Стариков, Alyona A. Starikova, Владимир И. Минкин

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Abstract

Abstract The quantum-chemical study of the copper diketonate dimers ([Cu(Acac)2]2 and [Cu(Acac)Hfac)]2) is performed using various functionals (B3LYP, TPSSh, PBE0, and B2PLYP) and basis sets (6-311++G(d,p) and Def2-TZVP) and taking into account dispersion interactions (D3BJ). The calculations using the B3LYP and TPSSh functionals combined with the Def2-TZVP basis set give the best agreement with experiment. The Basis Set Superposition Errors introduce no substantial changes to the stabilization energies of the considered systems. The obtained results show that the quantum-chemical study of similar associates of transition metals should be performed without empirical D3BJ dispersion corrections.

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Abstract The quantum-chemical study of the copper diketonate dimers ([Cu(Acac)2]2 and [Cu(Acac)Hfac)]2) is performed using various functionals (B3LYP, TPSSh, PBE0, and B2PLYP) and basis sets (6-311++G(d,p) and Def2-TZVP) and taking into account dispersion interactions (D3BJ). The calculations using the B3LYP and TPSSh functionals combined with the Def2-TZVP basis set give the best agreement with experiment. The Basis Set Superposition Errors introduce no substantial changes to the stabilization energies of the considered systems. The obtained results show that the quantum-chemical study of similar associates of transition metals should be performed without empirical D3BJ dispersion corrections.

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Available abstract

Abstract The quantum-chemical study of the copper diketonate dimers ([Cu(Acac)2]2 and [Cu(Acac)Hfac)]2) is performed using various functionals (B3LYP, TPSSh, PBE0, and B2PLYP) and basis sets (6-311++G(d,p) and Def2-TZVP) and taking into account dispersion interactions (D3BJ). The calculations using the B3LYP and TPSSh functionals combined with the Def2-TZVP basis set give the best agreement with experiment. The Basis Set Superposition Errors introduce no substantial changes to the stabilization energies of the considered systems. The obtained results show that the quantum-chemical study of similar associates of transition metals should be performed without empirical D3BJ dispersion corrections.

Key concepts: Quantum chemical, Chemistry, Basis set, Copper, Superposition principle, Dispersion (optics), Basis (linear algebra), Stability (learning theory)

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