Electronic Desymmetrization of Cu 3 (μ 3 -E) Clusters (E = S, Se) Induced by Edge-to-Face π-Stacking Interactions in the Second Coordination Sphere

A pair of cyclophane-encapsulated [Cu (μ -E)] 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...

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Bibliographic Details
Published in:Inorganic chemistry 2024-12, Vol.63 (52), p.24501-24505
Main Authors: Alayoglu, Pinar, Ocampo, M Victoria Lorenzo, Wang, Zhiyu, Chang, Tieyan, Chen, Yu-Sheng, Liu, Mingjie, Murray, Leslie J, Mankad, Neal P
Format: Article
Language:English
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Summary:A pair of cyclophane-encapsulated [Cu (μ -E)] 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.
ISSN:0020-1669
1520-510X
DOI:10.1021/acs.inorgchem.4c04576