Prediction of Crystal Structures and Mechanical Properties for Brittle, Plastic, and Elastic Polymorphs of 4-Bromophenyl 4-Bromobenzoate

This study continues the virtual tensile test development for molecular crystals, where polymorphs exhibit different mechanical properties. Brittle, plastic, and elastic polymorphs of 4bromophenyl 4-bromobenzoate are considered. Their properties are shown to depend on the crystal packing and topology of the hydrogen and halogen bonds. We also performed global minimization of the lattice energy to predict new polymorphs of 4-bromophenyl 4-bromobenzoate crystal structures. The most stable candidates were identified among the lowest lattice energy structures at the density functional theory level, including many-body dispersion correction. All three known polymorphic forms were successfully identified among the 60 best structures using the proposed methodology, and their diverse mechanical properties were confirmed computationally.

Automated summary

This study continues the development of virtual tensile test for molecular crystals, focusing on different polymorphs with varying mechanical properties. The study shows that the properties of these polymorphs depend on the crystal packing and the topology of hydrogen and halogen bonds. New polymorphs of 4-bromophenyl 4-bromobenzoate crystal structures are predicted through global minimization of lattice energy. The proposed methodology successfully identifies the known polymorphic forms and confirms their mechanical properties computationally.