A pair of cyclophane-encapsulated [Cu₃(μ₃-E)]³⁺ complexes (E = S and Se) were characterized by resonant X-ray diffraction anomalous fine structure (DAFS), revealing unexpected polarization among the three Cu sites attributed to long-range effects of π-stacking interactions with cocrystallized benzene molecules. The resonant K-edge energies of individual Cu sites within the cluster molecules were found to vary as a function of distance from the cocrystallized benzene. This pattern was interpreted in the context of T-shaped, edge-to-face π-stacking with the assistance of theoretical charge density difference calculations.

中文翻译：

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第二配位球中边对面 π 堆叠相互作用诱导的 Cu3（μ3-E） 簇 （E = S， Se） 的电子去对称化


一对环酚封装的 [Cu₃（μ_3-E）]³⁺ 配合物（E = S 和 Se）通过共振 X 射线衍射异常精细结构 （DAFS） 表征，揭示了三个 Cu 位点之间的意外极化，这归因于与共结晶苯分子的π叠相互作用的长期效应。发现团簇分子内单个 Cu 位点的共振 K 边缘能量随与共结晶苯的距离而变化。在理论电荷密度差计算的帮助下，在 T 形、边对面π堆叠的背景下对这种模式进行了解释。