ABSTRACT The understanding of closed-shell interactions has become of tremendous relevance in the ever-growing field of supramolecular chemistry. Here, we present a theoretical study in which we characterised the intermolecular interactions between gold-based building blocks, namely ([Au(NH3)2]NO3)n (n = 1,2,4,8) and ([Au(NCH)2][AuCl4])n (n = 1,2). Due to the complex nature of these interactions, several methods were used such as the MP2, CCSD(T), PBE-D3, B3LYP-D3, and CAM-B3LYP-D3 (DFT-D3) levels. In all models were found closed-shell contacts among the gold atoms, interactions that resulted in being consistent with the presence of a high ionic contribution and a dispersion-type interaction. The absorption spectra of these models were calculated by the single excitation time-dependent-DFT (TD-DFT) method and CC2 levels, being the aurophilic interactions mainly responsible for the bands in both types of models. The theoretical models agree with the experimental results.

中文翻译：

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[Au(NH3)2]NO3 和 [Au(NCH)2][AuCl4] 扩展无载体复合物中电子性质的量子化学模拟

摘要 在不断发展的超分子化学领域中，对闭壳相互作用的理解已经变得非常重要。在这里，我们提出了一项理论研究，其中我们表征了金基构建块之间的分子间相互作用，即 ([Au(NH3)2]NO3)n (n = 1,2,4,8) 和 ([Au(NCH) )2][AuCl4])n (n = 1,2)。由于这些相互作用的复杂性，使用了多种方法，例如 MP2、CCSD(T)、PBE-D3、B3LYP-D3 和 CAM-B3LYP-D3 (DFT-D3) 级别。在所有模型中都发现金原子之间的闭壳接触，导致与高离子贡献和分散型相互作用的存在一致的相互作用。这些模型的吸收光谱通过单激发时间相关的 DFT (TD-DFT) 方法和 CC2 水平计算，是主要负责两种类型模型中条带的嗜热相互作用。理论模型与实验结果一致。