This investigation demonstrates how metal positioning alters nonlinear optical responses in electron-rich complexes, suggesting new applications in optical devices.
This study investigates the critical role of metal doping position in modulating electronic properties of thiacalix[4]arene (TC4A) and fullerene (C 60 ) supramolecular complexes. Alkali metals were introduced into the TC4A cavities or the C 60 cages, generating two distinct configurations (M@TC4A-C 60 and M@C 60 -TC4A). A striking finding was that embedding alkali metal into the C 60 cage leads to a marked increase in the first hyperpolarizability (β tot ). A likely origin of large β tot values for M@C 60 -TC4A configuration arises from the lower transition energy and pronounced charge transfer transition in the main excited state. This work provides theoretical guidance for developing high-performance nonlinear optical devices.
No takes yet. Share an insight, caveat, or question.
Xu et al. (2026) studied this question.
Synapse has enriched 5 closely related papers on similar clinical questions. Consider them for comparative context: