An electrostatic interaction correction for improved crystal density prediction

Peter Politzer, Jorge Martinez, Jane S. Murray, Monica C. Concha, Alejandro Toro-Labbé

Research output: Contribution to journalArticlepeer-review

360 Citations (Scopus)

Abstract

Recent work by others has shown that the densities of C,H,N,O molecular crystals are, in many instances, given quite well by the formula M/Vm, in which M is the molecular mass and Vm is the volume of the isolated gas phase molecule that is enclosed by the 0.001 au contour of its electronic density. About 41% of the predictions were in error by less than 0.030 g/cm3, and 63% by less than 0.050 g/cm3. However, this leaves more than one-third of the compounds with errors greater than 0.050 g/cm3, or in some instances, 0.100 g/cm3. This may indicate that intermolecular interactions within the crystal are not being adequately taken into account in these cases. Accordingly, the effectiveness of including a second term that reflects the strengths, variabilities and degree of balance of the positive and negative electrostatic potentials computed on the surfaces of the isolated molecules, has been included. The database was selected such that half of the densities predicted by M/Vm had errors larger than 0.050 g/cm3. The introduction of the electrostatic interaction correction produced a marked improvement. Overall, 78% of the predictions are within 0.050 g/cm3 of experiment, with 50% within 0.030 g/cm3. Among those that originally all had errors larger than 0.050 g/cm3, 67% are now less. The reasons for the better performance of the dual-variable formula are analysed.

Original languageEnglish
Pages (from-to)2095-2101
Number of pages7
JournalMolecular Physics
Volume107
Issue number19
DOIs
Publication statusPublished - 1 Jun 2009

Keywords

  • Crystal density
  • Electrostatic interaction correction
  • Electrostatic potential
  • Energetic compounds
  • Molecular volume

ASJC Scopus subject areas

  • Biophysics
  • Molecular Biology
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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