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.

中文翻译：

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铜（II）双（二酮酮酸酯）二聚体的结构和稳定性的量子化学研究

摘要

使用各种功能（B3LYP，TPSSh，PBE0和B2PLYP）和基础集（6，对二酮酸铜二聚体（[Cu（Acac）₂ ] ₂和[Cu（Acac）Hfac）] ₂进行量子化学研究） -311 ++ G（d，p）和Def2-TZVP），并考虑了色散相互作用（D3BJ）。使用B3LYP和TPSSh功能与Def2-TZVP基础集相结合的计算得出与实验的最佳一致性。基集叠加误差不会对所考虑系统的稳定能产生实质性影响。获得的结果表明，应在没有经验性D3BJ色散校正的情况下进行过渡金属类似缔合体的量子化学研究。