Gold(III) porphyrinates have been extensively studied due to their high stability and anticancer activity. Less attention has been paid to the structural features of such compounds. In this work, a new gold(III) complex [Au(TBPP)][AuCl₄] (1) was synthesized in high yield starting from 5,10,15,20-tetrakis(4-butoxyphenyl)porphyrin (TBPPH₂). The compound was characterized by IR, ¹H NMR and UV-vis spectroscopy, ESI-MS, cyclic voltammetry and elemental CHN analysis. The crystal structure of 1 was determined using X-ray diffraction analysis. The crystalline phases [Au(TBPP)]₂[AuCl₄][AuCl₂]*2HOAc (1a) and [Au(TBPP)]₂[AuCl₄][AuCl₂] (1b) were also isolated. Analysis of all three crystal structures revealed the tendency of the [Au(TBPP)]⁺ cationic complex to form weak intermolecular Au⋯Au, Au⋯Cl, and Au⋯O interactions with [AuCl₄]⁻ anions, HOAc molecules, and neighboring [Au(TBPP)]⁺ cations. DFT calculations at the ωB97XD/DZP-DKH level of theory confirmed the noncovalent nature of these interactions.

中文翻译：

---

四(4-丁氧基苯基)卟啉金(III)结构中的非共价相互作用

金( III )卟啉盐由于其高稳定性和抗癌活性而被广泛研究。人们对此类化合物的结构特征关注较少。在这项工作中，以5,10,15,20-四(4-丁氧基苯基)卟啉(TBPPH 2 )为原料，高产率合成了一种_新的金( III )络合物[Au(TBPP)][AuCl 4 ] ( 1 ) 。^{通过IR、 1H} NMR、UV-vis光谱、ESI-MS、循环伏安法和元素CHN分析对该化合物进行了表征。使用X射线衍射分析确定1的晶体结构。晶相 [Au(TBPP)] ₂ [AuCl ₄ ][AuCl ₂]*2HOAc ( 1a ) 和 [Au(TBPP)] ₂ [AuCl ₄ ][AuCl ₂ ] ( 1b ) 也被分离。^{对所有三种晶体结构的分析揭示了 [Au(TBPP)] +阳离子络合物与 [AuCl} ₄ ] ⁻阴离子、HOAc 分子和邻近分子形成弱分子间 Au⋯Au、Au⋯Cl 和 Au⋯O 相互作用的趋势[Au(TBPP)] ⁺阳离子。ωB97XD/DZP-DKH 理论水平的 DFT 计算证实了这些相互作用的非共价性质。