DESIGN AND SYNTHESIS OF HYDROGEN-BONDED AGGREGATES - THEORY AND COMPUTATION APPLIED TO 3 SYSTEMS BASED ON THE CYANURIC ACID MELAMINE LATTICE

The rational design of complex, self-assembling, non-covalent aggregat es requires a workable understanding of association phenomena, a relia ble rule-based mechanism to predict and compare the stabilities of pot ential 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 revie ws the design, synthesis, and characterization of three related aggreg ates, and summarizes initial results of two models: i) a computational model that predicts relative stabilities of aggregates; and ii) a the oretical model that assesses relative entropies of aggregation.