A combined structural and computational analysis of the interaction topology of (isocyanide)gold(I) dimers in the solid state is presented here. After a survey of the Cambridge Structural Database, we have found that, whenever possible, an antiparallel conformation is preferred. An NBO analysis has disclosed the interplay of ligand⋯ligand and ligand⋯gold interactions that accompany the aurophilic contact. We have extended the NBO study to the Au⋯Au interaction in order to try to rationalize it in terms of localized orbitals. The molecular electrostatic potential of the molecules involved has also been mapped. Finally, the destabilization associated with the loss of the antiparallel conformation in the dimer has been analysed by means of long-range dispersion-corrected DFT calculations.

中文翻译：

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非共价相互作用的相互作用决定了（异氰化物）金（i）二聚体的反平行构象†

本文介绍了固态（异氰化物）金（I）二聚体相互作用拓扑的组合结构和计算分析。在对剑桥结构数据库进行调查后，我们发现，只要有可能，首选反平行构象。NBO分析已经揭示了亲性接触伴随的配体-配体和配体-金相互作用的相互作用。我们已经将NBO研究扩展到Au⋯Au相互作用，以便尝试根据局部轨道对其进行合理化。还绘制了所涉及分子的分子静电势。最后，通过远程色散校正的DFT计算分析了与二聚体中反平行构象的丧失相关的不稳定。