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Polymorphism, weak interactions and phase transitions in chalcogen-phosphorus heterocycles

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Camacho_et_al_2018_Chemistry_A_European_Journal_CC.pdf (2.487Mb)
Date
01/08/2018
Author
Sanz Camacho, Paula
Stanford, Martin
McKay, David
Dawson, Daniel McLean
Athukorala Arachchige, Kasun Sankalpa
Cordes, David Bradford
Slawin, Alexandra Martha Zoya
Woollins, J. Derek
Ashbrook, Sharon Elizabeth
Funder
EPSRC
European Research Council
The Royal Society
EPSRC
EPSRC
Grant ID
EP/F018096/1
614290 - EXONMR
WM150021
EP/M022501/1
EP/J010510/1
Keywords
Chalcogens
NMR spectroscopy
Phosphorus heterocycles
Polymorphism
X-ray diffraction
QD Chemistry
DAS
BDC
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Abstract
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.
Citation
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
Publication
Chemistry - A European Journal
Status
Peer reviewed
DOI
https://doi.org/10.1002/chem.201800978
ISSN
0947-6539
Type
Journal article
Rights
© 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.
Description
We 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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  • University of St Andrews Research
URI
http://hdl.handle.net/10023/15313

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