DESIGN AND SYNTHESIS OF HYDROGEN-BONDED AGGREGATES - THEORY AND COMPUTATION APPLIED TO THREE SYSTEMS BASED ON THE CYANURIC ACID MELAMINE LATTICE

摘要

The rational design of complex, self-assembling, non-covalent aggregates requires a workable understanding of association phenomena, a reliable rule-based mechanism to predict and compare the stabilities of potential target structures, and straightforward synthetic routes to the molecular components of the aggregates. Systems based on the cyanuric acid-melamine lattice satisfy many of these criteria. This paper reviews the design, synthesis, and characterization of three related aggregates, and summarizes initial results of two models: i) a computational model that predicts relative stabilities of aggregates; and ii) a theoretical model that assesses relative entropies of aggregation. [References: 21]