Crystallographers' Contribution to Molecular Science

Abstract

X-ray crystallography introduced metric element in molecular science. It reveals not only the shape and the size of molecules but also their relative arrangement in crystals. From the latter, knowledge of molecular interactions can be obtained, such as hydrogen bonding and charge transfer forces in crystalline molecular complexes.
Recent improvements in experimental and computational techniques in X-ray crystallography have made it possible to determine the atomic charges as well as distribution of bonding electrons based on accurate X-ray data. It is also possible to detect asphericity of charge densities of a transition-metal ion placed in a crystal field.