Electronic Desymmetrization of Cu3(μ3-E) Clusters (E = S, Se) Induced by Edge-to-Face π-Stacking Interactions in the Second Coordination Sphere

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Abstract
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.
Funding Information
  • National Science Foundation (CHE-1834750, CHE-2335833)
  • U.S. Department of Energy (DE-SC022174)
  • U.S. Department of Health and Human Services (R35 GM140850)

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