Comparison of different computational approaches for unveiling the high-pressure behavior of organic crystals at a molecular level. Case study of tolazamide polymorphs

Research output: Contribution to journalArticlepeer-review

Abstract

The study of the high-pressure behavior of molecular crystals helps find limits of their stability, as well as obtain previously unknown new phases. This may result in the creation of new materials and their forms for a variety of applications: pharmaceutics, optoelectronics, etc. Nevertheless, until recently, there was no practical unified scheme for high-pressure studies of organic molecules, paying close attention to various inter- and intramolecular interactions. In this work, we compare different computational methods for the high-pressure research of molecular crystals in terms of the energy of particular interactions. Tolazamide polymorphs are taken as a representative system. It is shown that not only “structure-forming” interactions, e.g. H-bonds and stacking interactions, but also multiple van der Waals interactions should be taken into account. Moreover, we compare two different concepts for studying particular H-bonds in terms of absolute and relative energies, showing their importance in understanding the high-pressure behavior of tolazamide polymorphs. Finally, several important details about the high-pressure research of organic crystals ata molecular level by computational methods are formulated. [MediaObject not available: see fulltext.]

Original languageEnglish
Pages (from-to)1356-1366
Number of pages11
JournalJournal of Structural Chemistry
Volume61
Issue number9
DOIs
Publication statusPublished - 1 Sep 2020

Keywords

  • H-bonds
  • high pressure
  • intermolecular interactions
  • molecular crystals
  • polymorphs
  • structure-forming interactions
  • tolazamide
  • CRYSTALLIZATION
  • SYSTEM
  • BENZENE
  • FORM
  • NONCOVALENT INTERACTIONS
  • DENSITY FUNCTIONALS
  • QUANTUM-CHEMISTRY
  • M06
  • MODEL ENERGIES
  • SIMULATIONS

Fingerprint Dive into the research topics of 'Comparison of different computational approaches for unveiling the high-pressure behavior of organic crystals at a molecular level. Case study of tolazamide polymorphs'. Together they form a unique fingerprint.

Cite this