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Updated: Sep 8, 2025

Design, Synthesis, and Photochemical Properties of Clickable Caged Compounds
Published on: October 15, 2019
Source of Rate Acceleration for Carbocation Cyclization in Biomimetic Supramolecular Cages
Quynh Nhu N Nguyen1, Kay T Xia2,3, Yue Zhang1
1Department of Chemistry, University of California, Davis, 1 Shields Avenue, Davis, California 95616, United States.
Abstract:
The results of quantum chemical and molecular dynamics calculations reveal that polyanionic gallium-based cages accelerate cyclization reactions of pentadienyl alcohols as a result of substrate cage interactions, preferential binding of reactive conformations of substrate/H3O+ pairs, and increased substrate basicity. However, the increase in basicity dominates. Experimental structure-activity relationship studies in which the metal vertices and overall charge of the cage are varied confirm the model derived via calculations.
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