Departamento de Química, Facultad de Ciencias, Universidad de Chile, Casilla 653, Santiago, Chile.
J Mol Model. 2013 May;19(5):1973-9. doi: 10.1007/s00894-012-1570-5. Epub 2012 Sep 2.
The electronic structure and spectroscopic properties of [Au3(μ-C(OEt) = NC6H4CH3)3]n-(C6F6)m and [Au3(μ-C(2),N(3)-bzim)3]n-(Ag(+))m were studied at the B3LYP, PBE and TPSS levels. The interaction between the [Au3] cluster and L (C6F6, Ag(+)) was analyzed. Grimme's dispersion correction is used for those functionals. Weak π-interactions (Au-C6F6) were found to be the main contribution short-range stability in the models; while in the models with Ag(+), an ionic interaction is obtained. The absorption spectra of these models at the PBE level agree with the experimental spectra.
[Au3(μ-C(OEt)=NC6H4CH3)3]n-(C6F6)m 和 [Au3(μ-C(2),N(3)-bzim)3]n-(Ag(+))m 的电子结构和光谱性质在 B3LYP、PBE 和 TPSS 水平上进行了研究。分析了 [Au3] 簇与 L（C6F6，Ag(+)) 之间的相互作用。这些功能都使用了 Grimme 的色散校正。在这些模型中，发现较弱的π相互作用（Au-C6F6）是短程稳定性的主要贡献；而在含有 Ag(+) 的模型中，则得到了离子相互作用。这些模型在 PBE 水平下的吸收光谱与实验光谱一致。
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