Arrays of P=O Dipoles As a Recurrent Structural Motif in Bis-Diphenylphosphine Oxides, Established from Powder X-ray Diffraction

Gin Keat Lim, Zhongfu Zhou, Kotaro Fujii, Patrizia Calcagno, Emilio Tedesco, Simon J. Kitchin, Benson M. Kariuki, Douglas Philp, Kenneth D. M. Harris*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

7 Citations (SciVal)

Abstract

Rationalization of the solid-state structural properties of odd members (n = 3, 5, 7) of the series Ph(2)P(O)(CH(2))(n)P(O)Ph(2) leads to insights concerning the structural determinants of this class of material, particularly with regard to the formation of preferred arrangements of P=O dipoles. The odd members of this series are recalcitrant to the formation of single crystals of suitable size and quality for single-crystal X-ray diffraction, and modern techniques for carrying out crystal structure determination directly from powder X-ray diffraction data were essential for determining the structural properties of these materials. In the present work, nonsolvate crystal phases of the materials with n = 3 and 5 were prepared by appropriate solid-state desolvation processes (starting from hydrate and toluene solvate phases, respectively), yielding microcrystalline powders of the nonsolvate phase in each case. Structure determination was carried out directly from powder X-ray diffraction data, employing the direct-space genetic algorithm technique for structure solution followed by Rietveld refinement.

Original languageEnglish
Pages (from-to)3814-3818
Number of pages5
JournalCrystal Growth and Design
Volume10
Issue number8
Early online date12 Jul 2010
DOIs
Publication statusPublished - Aug 2010

Keywords

  • O HYDROGEN-BOND
  • ORGANIC-COMPOUNDS
  • CRYSTAL-STRUCTURE SOLUTION
  • MOLECULAR RECOGNITION PROPERTIES
  • POLYMORPHISM
  • OPPORTUNITIES
  • SOLID-STATE STRUCTURES
  • GENETIC ALGORITHM TECHNIQUES
  • MONTE-CARLO METHODS
  • BOND DIRECTED COCRYSTALLIZATION

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