On the irrelevance of electrostatics for the crystal structures and polymorphism of long even n-alkanes

Research output: Contribution to journalJournal articleResearchpeer-review

  • Jacco van de Streek
  • Paul Verwer
  • Piet Bennema
  • Elias Vlieg
It is known that the experimental triclinic crystal structures of even n-alkanes are not well reproduced upon energy minimization with current force fields. The inclusion of electrostatics does not solve this, and, moreover, some charge schemes show unphysical features such as positively charged carbon atoms or charge alternation. The effect of the electrostatics on the energies of the crystal structures of the even n-alkanes, and thereby on their polymorphism, has never been established. A new charge scheme is introduced that yields physically sensible charges without constraints. It will also be shown, however, that electrostatics are relevant neither for the structures of the crystals, nor for their energies.
Original languageEnglish
JournalJournal of Computational Chemistry
Volume23
Issue number3
Pages (from-to)365-70
Number of pages6
ISSN0192-8651
DOIs
Publication statusPublished - 2002
Externally publishedYes

    Research areas

  • Alkanes, Crystallization, Membranes, Artificial, Models, Molecular, Molecular Conformation, Static Electricity

ID: 44244970