Burguera Sergi, Bauzá Antonio, Frontera Antonio
Department of Chemistry, Universitat de les Illes Balears, Crta de Valldemossa km 7.5, 07122 Palma de Mallorca (Baleares), Spain.
Phys Chem Chem Phys. 2024 Jun 12;26(23):16550-16560. doi: 10.1039/d4cp00410h.
Metallophilic interactions, specifically argentophilic (Ag⋯Ag) and aurophilic (Au⋯Au) interactions, play a crucial role in stabilizing various molecular and solid-state structures. In this manuscript, we present a convenient method to estimate the strength of argentophilic and aurophilic interactions based on quantum theory of atoms in molecules (QTAIM) parameters evaluated at the bond critical points connecting the metal centres. We employ density functional theory (DFT) calculations and the QTAIM parameters to develop this energy predictor. To validate the reliability and applicability of our method, we test it using a selection of X-ray crystal structures extracted from the cambridge structural database (CSD), where argentophilic and aurophilic interactions are known to be significant in their solid-state arrangements. This method offers a distinct advantage in systems where multiple interactions, beyond metallophilic interactions, contribute to the overall stability of the structure. By employing our approach, researchers can distinctly quantify the strength of argentophilic and aurophilic interactions, facilitating a deeper understanding of their impact on molecular and solid-state properties. This method fills a critical gap in the existing literature, offering a valuable tool to researchers seeking to unravel the intricate interactions in metal-containing compounds.
亲金属相互作用，特别是亲银（Ag⋯Ag）和亲金（Au⋯Au）相互作用，在稳定各种分子和固态结构中起着关键作用。在本论文中，我们提出了一种基于在连接金属中心的键临界点处评估的分子中的原子量子理论（QTAIM）参数来估算亲银和亲金相互作用强度的简便方法。我们采用密度泛函理论（DFT）计算和QTAIM参数来开发这种能量预测器。为了验证我们方法的可靠性和适用性，我们使用从剑桥结构数据库（CSD）中提取的一系列X射线晶体结构对其进行测试，在这些结构中，亲银和亲金相互作用在其固态排列中具有重要意义。该方法在多种相互作用（不仅仅是亲金属相互作用）对结构的整体稳定性有贡献的系统中具有明显优势。通过采用我们的方法，研究人员可以清晰地量化亲银和亲金相互作用的强度，有助于更深入地了解它们对分子和固态性质的影响。该方法填补了现有文献中的一个关键空白，为试图揭示含金属化合物中复杂相互作用的研究人员提供了一个有价值的工具。
