Jj. Mckinnon et al., HIRSHFELD SURFACES - A NEW TOOL FOR VISUALIZING AND EXPLORING MOLECULAR-CRYSTALS, Chemistry (Weinheim), 4(11), 1998, pp. 2136-2141
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.