Predicting Crystalline Packing Arrangements of Molecules That Form Hydrogen-Bonded Tapes

A procedure based on simulated annealing Monte Carlo (SAMC) was used to predict the crystal structures of hydrogen-bonded organic molecules that form molecular tapes. This procedure was optimized to select structures with good hydrogen-bond geometries; it allowed for deformations in molecular conformation due to packing pressures. Biasing the SAMC procedure… CONTINUE READING