Voronoi-Dirichlet Analysis of Elastic and Plastic Molecular Crystals

Anton V. Savchenkov, Ejaz Ahmed, Durga Prasad Karothu, Panče Naumov

Research output: Contribution to journalArticlepeer-review


Noncovalent interactions in 63 elastic and plastic crystals were calculated aiming at establishing correlations with the empirically observed mechanical behavior upon bending. The analysis indicated that there is no definite general profile/pattern of noncovalent interactions in a crystal that would predict elastic or plastic properties. All of the studied crystals with reported elastic/plastic behavior include many hydrogen bonds, with partial contributions ranging from 10 to 75% (average ca. 42%) of the entire landscape of noncovalent interactions. Although a clear correlation could not be established, the analysis revealed several outliers, which are related to unusual cases in view of their noncovalent contacts or erroneous crystal structures.

Original languageEnglish (US)
Pages (from-to)6484-6490
Number of pages7
JournalCrystal Growth and Design
Issue number9
StatePublished - Sep 6 2023

ASJC Scopus subject areas

  • General Chemistry
  • General Materials Science
  • Condensed Matter Physics


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