HIRSHFELD SURFACES - A NEW TOOL FOR VISUALIZING AND EXPLORING MOLECULAR-CRYSTALS

A remarkable new way of exploring molecular crystals is afforded by is osurface rendering of smooth, nonoverlapping molecular surfaces arisin g from a partitioning of crystal space based on Hirshfeld's stockholde r partitioning scheme. These surfaces reflect the proximity of neighbo uring atoms and molecules, and hence intermolecular interactions, in a novel visual manner which offers a hitherto unseen picture of molecul ar shape in a crystalline environment. This work reports 3D isosurface pictures of these molecular surfaces, which we call Hirshfeld surface s, as well as a number of quantitative measures of molecular size and global shape, applied to a variety of simple molecular crystals. impli cations for the exploration of crystal packing and crystal engineering are discussed.