Conformational polymorphism of the molecular complex of 3-fluorobenzoic acid with 4-acetylpyridine

Lynne H. Thomas, Gavin A. Craig, Matthias J. Gutmann, Andrew Parkin, Kenneth Shankland, Chick C. Wilson

Research output: Contribution to journalArticle

10 Citations (Scopus)

Abstract

Two polymorphs of the molecular complex formed between 3-fluorobenzoic acid with 4-acetylpyridine are described and found to be based upon the same dimeric supramolecular construct. The conformational freedom around the hydrogen bond results in a 180° rotation about this intermolecular link, distinguishing the polymorphs and affecting the packing of the dimeric units. The two polymorphs are fully characterised by single crystal X-ray and neutron diffraction and quantum mechanical calculations. There is evidence of structured crystal growth defects in both polymorphic crystals via observation of diffuse scattering and a disorder model for the average structure of Form I, which can be interpreted as a mixing of the two dimer conformations. The similarity of energy of the distinct dimeric units, supporting their likely co-existence, has been verified by periodic quantum chemical calculations.
Original languageEnglish
Pages (from-to)3349-3354
Number of pages6
JournalCrystEngComm
Volume13
Issue number10
Early online date7 Apr 2011
DOIs
Publication statusPublished - 21 May 2011

Keywords

  • molecular complex
  • hydrogen bond
  • intermolecular link
  • polymorphs
  • crystal growth

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