Polymorphism, weak interactions and phase transitions in chalcogen-phosphorus heterocycles
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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.
Sanz Camacho , P , Stanford , M , McKay , D , Dawson , D M , Athukorala Arachchige , K S , Cordes , D B , Slawin , A M Z , Woollins , J D & Ashbrook , S E 2018 , ' Polymorphism, weak interactions and phase transitions in chalcogen-phosphorus heterocycles ' , Chemistry - A European Journal , vol. 24 , no. 43 , pp. 11067-11081 . https://doi.org/10.1002/chem.201800978
Chemistry - A European Journal
© 2018 The Authors. Published by Wiley-VCH Verlag GmbH & Co. KGaA. This is an open access article under the terms of the Creative Commons Attribution License, which permits use, distribution and reproduction in any medium, provided the original work is properly cited.
DescriptionWe would like to thank the ERC (EU FP7 Consolidator Grant 614290 “EXONMR”) and EPSRC for computational support through the Collaborative Computational Project on NMR Crystallography (CCP-NC), via EP/M022501/1 and EP/J010510/1. SEA would like to thank the Royal Society and the Wolfson Foundation for a merit award. The research data (and/or materials) supporting this publication can be accessed at DOI: 10.17630/d0b365a1-b647-4556-b6f8-24d99d0c7a8a.
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