COMPUTATIONAL STUDIES ON THE SELECTIVITY AND REACTION MECHANISM OF SUPRAMOLECULAR CATALYSIS

Nature’s enzymes inspire the design of supramolecular catalysts that can exhibit powerful catalysis. However, it remains a challenge to design supramolecular catalysts that can match the performance of enzymes. This thesis presents computational investigation into the reaction mechanism and selectivity of highly selective reactions catalyzed by different types of supramolecular catalysts. Several molecule features of supramolecular catalysts have been identified that hold the potential to enhance selectivity or reaction rate: a rigid cavity capable of distorting unfavorable product, π-π interactions that can stabilize the favorable transition state, and hydrogen bonds between supramolecular catalyst and substrate that facilitate the proximity of reactive groups. This thesis is expected to offer valuable insights into the reaction mechanism and selectivity of supramolecular catalysis, as well as further contribute to the development of novel supramolecular catalysts.

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