Parametric approach to predicting two-dimensional crystal structures

The prediction of 3-D solid-state structures using only a knowledge of the molecular geometry of the component molecules poses a difficult challenge. Here, we present details of a symmetry-based parametric approach to solving the 1- and 2-D versions of the 3-D structure prediction problem. The method developed here generates, from molecular building blocks, a small number of possible structures for which the supramolecular bonding interactions obey very specific symmetry-based rules. We have successfully applied the method to predicting the possible supramolecular structures for the high- and low-temperature polymorphs of acetylene and a metal oxalate layer structure ([M(ox)(3/2)](m-))(n). The procedure provides an important first step toward solving or at least substantially simplifying the full 3-D supramolecular structure prediction problems encountered in protein folding, rational drug design, solid-state materials synthesis, and crystal engineering.