Polymorphism, weak interactions and phase transitions in chalcogen-phosphorus heterocycles

Paula Sanz Camacho, Martin Stanford, David McKay, Daniel McLean Dawson, Kasun Sankalpa Athukorala Arachchige, David Bradford Cordes, Alexandra Martha Zoya Slawin, J. Derek Woollins*, Sharon Elizabeth Ashbrook*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

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Abstract

A series of P−E‐containing heterocycles (E=chalcogen) with aromatic backbones were synthesised and characterised by single‐crystal and powder XRD, microanalysis and mass spectrometry. Solution‐ and solid‐state 31P and 77Se NMR spectroscopy revealed significant differences between the NMR parameters in solution and in the solid state, related to conformational changes in the molecules. Many compounds were shown to exhibit a number of different polymorphic structures (identified by single‐crystal XRD), although the bulk material studied by solid‐state NMR spectroscopy often contained just one major polymorph. For the unoxidised heterocycles, the presence of weak intermolecular J couplings was also investigated by DFT calculations.
Original languageEnglish
Pages (from-to)11067-11081
JournalChemistry - A European Journal
Volume24
Issue number43
Early online date28 Jun 2018
DOIs
Publication statusPublished - 1 Aug 2018

Keywords

  • Chalcogens
  • NMR spectroscopy
  • Phosphorus heterocycles
  • Polymorphism
  • X-ray diffraction

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