Synthonic engineering modelling tools for product and process design

A new software implementation built into the Cambridge Crystallographic Data Centre’s (CCDC) Mercury suite is described. VisualHabit is a tool that calculates intermolecular interaction energies for crystal structures using atomistic potentials. Specific types of directed interatomic-interactions, e.g. such as constitute hydrogen bonds, can be quantified in terms of an interaction energy both within the crystal lattice, the intrinsic synthons, and at the terminating surfaces of crystals, thereby mediating their interaction with the surroundings, the extrinsic synthons. Lattice energy is calculated and crystal shape predicted by application of the attachment energy model. The distribution of interaction energy of probe molecules, such as common solvents, with selected crystal surfaces can be interrogated using SystSearch, a systematic search tool, in conjunction with VisualHabit