Voronoi-Dirichlet Analysis of Elastic and Plastic Molecular Crystals

Noncovalent interactions in 63 elastic and plastic crystalswerecalculated aiming at establishing correlations with the empiricallyobserved mechanical behavior upon bending. The analysis indicatedthat there is no definite general profile/pattern of noncovalent interactionsin a crystal that would predict elastic or plastic properties. Allof the studied crystals with reported elastic/plastic behavior includemany hydrogen bonds, with partial contributions ranging from 10 to75% (average ca. 42%) of the entire landscape of noncovalent interactions.Although a clear correlation could not be established, the analysisrevealed several outliers, which are related to unusual cases in viewof their noncovalent contacts or erroneous crystal structures. The analysis of 63 crystals with reportedelastic/plasticbehavior indicated no definite general profile/pattern of noncovalentinteractions, which would predict related properties beforehand. Allof the studied crystals include many hydrogen bonds with relativelyhigh partial contributions. Several outliers, which are related tounusual cases in view of their noncovalent contacts or erroneous crystalstructures, were revealed and discussed.

Automated summary

The study found no definite correlation between noncovalent interactions in crystals and their elastic or plastic properties. All studied crystals contained numerous hydrogen bonds, contributing to a significant portion (ranging from 10% to 75%, with an average of approximately 42%) of the overall noncovalent interactions. Several outliers were identified, which were attributed to unusual noncovalent contacts or erroneous crystal structures.