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Polymorphism, Weak Interactions and Phase Transitions in Chalcogen–Phosphorus Heterocycles

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 (31)P and (77)Se NMR spectroscopy revealed significant differences between the NMR paramet...

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Detalles Bibliográficos
Autores principales: Camacho, Paula Sanz, Stanford, Martin W., McKay, David, Dawson, Daniel M., Athukorala Arachchige, Kasun S., Cordes, David B., Slawin, Alexandra M. Z., Woollins, J. Derek, Ashbrook, Sharon E.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: John Wiley and Sons Inc. 2018
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6099295/
https://www.ncbi.nlm.nih.gov/pubmed/29791041
http://dx.doi.org/10.1002/chem.201800978
Descripción
Sumario: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 (31)P and (77)Se 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.