Interaction frequencies as a means to design multicomponent forms

Area of Science:

• Solid-state chemistry
• Crystallography
• Materials science

Background:

• Computational approaches are increasingly used to predict and design novel solid forms.
• Developing multicomponent solid forms, such as cocrystals, requires understanding intermolecular interactions.
• Experimental screening for successful cocrystal formation can be time-consuming and resource-intensive.

Purpose of the Study:

• To present a computational method for identifying key synthons for rational cocrystal design.
• To leverage statistical analysis of existing crystal structures for predictive modeling.
• To accelerate the discovery of successful multicomponent solid forms.

Main Methods:

• Analysis of a large database of experimental crystal structures.
• Statistical evaluation of intermolecular interactions.
• Identification of recurring structural motifs (synthons) predictive of cocrystal formation.

Main Results:

• A rapid method for identifying key synthons was developed.
• The approach utilizes statistics of intermolecular interactions.
• This facilitates targeted experimental design for cocrystal synthesis.

Conclusions:

• Computational crystal engineering, using statistical analysis of intermolecular interactions, offers a rapid route to identify synthons for rational cocrystal design.
• This method enhances the efficiency of experimental screening for multicomponent solid forms.
• The findings contribute to the rational design of advanced crystalline materials.