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Issue 33, 2014
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Polymorphism in P,P-[3]ferrocenophanes: insights from an NMR crystallographic approach

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Abstract

Polymorphism phenomena in P,P-[3]ferrocenophanes were studied by 31P and 13C solid-state NMR spectroscopy and suitable DFT calculations. “No-bond” indirect 31P⋯31P spin–spin coupling constants serve as a rather sensitive tool for the characterization of such systems, particularly since this NMR observable strongly depends on intermolecular P⋯P distances and mutual orientations of the phosphorus lone pairs. Indeed, the structure of a previously unknown pseudo-polymorphism of a P,P-[3]ferrocenophane was determined via the emerging tool kit of “NMR crystallography”, where structural inputs and constraints determined by modern solid-state NMR techniques, aided by DFT calculations, are used for faster and more reliable structure solution or refinement of X-ray powder diffraction patterns. Based on this approach it is demonstrated that the observed pseudo polymorphism is related to reversible incorporation of dichloromethane in the crystal structures.

Graphical abstract: Polymorphism in P,P-[3]ferrocenophanes: insights from an NMR crystallographic approach

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Publication details

The article was received on 10 Apr 2014, accepted on 19 Jun 2014 and first published on 23 Jun 2014


Article type: Paper
DOI: 10.1039/C4DT01071J
Citation: Dalton Trans., 2014,43, 12639-12647
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    Polymorphism in P,P-[3]ferrocenophanes: insights from an NMR crystallographic approach

    T. Wiegand, D. Lüdeker, G. Brunklaus, K. Bussmann, G. Kehr, G. Erker and H. Eckert, Dalton Trans., 2014, 43, 12639
    DOI: 10.1039/C4DT01071J

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