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Arrays of P=O dipoles as a recurrent structural motif in dis-diphenylphosphine oxides, established from powder x-ray diffraction

Lim, Gin Keat, Zhou, Zhongfu, Fujii, Kotaro, Calcagno, Patriza, Tedesco, Emilio, Kitchin, Simon J., Kariuki, Benson, Philp, Douglas and Harris, Kenneth David Maclean 2010. Arrays of P=O dipoles as a recurrent structural motif in dis-diphenylphosphine oxides, established from powder x-ray diffraction. Crystal Growth and Design 10 (8) , pp. 3814-3818. 10.1021/cg100715v

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Abstract

Rationalization of the solid-state structural properties of odd members (n = 3, 5, 7) of the series Ph2P(O)(CH2)nP(O)Ph2 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.

Item Type: Article
Status: Published
Schools: Advanced Research Computing @ Cardiff (ARCCA)
Chemistry
Subjects: Q Science > QD Chemistry
Publisher: American Chemical Society
ISSN: 1528-7483
Last Modified: 04 Feb 2018 01:19
URI: http://orca-mwe.cf.ac.uk/id/eprint/12824

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