Host-Guest Preorganization and Complementarity: A Molecular Mechanics andMolecular Dynamics Study of Cation Complexes of a Cyclic Urea-Anisole Spherand

摘要

Cram and coworkers have optimized the binding efficiency of spherands for theircationic guests by using the principles of preorganization and complementarity to guide the design of the molecular architecture of these macrocyclic hosts. In the present work, we provide a quantitative interpretation of these principles in