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dc.contributor.authorDawson, Daniel M.
dc.contributor.authorGriffin, John M.
dc.contributor.authorSeymour, Valerie R.
dc.contributor.authorWheatley, Paul S.
dc.contributor.authorAmri, Mahrez
dc.contributor.authorKurkiewicz, Teresa
dc.contributor.authorGuillou, Nathalie
dc.contributor.authorWimperis, Stephen
dc.contributor.authorWalton, Richard
dc.contributor.authorAshbrook, Sharon E.
dc.identifier.citationDawson , D M , Griffin , J M , Seymour , V R , Wheatley , P S , Amri , M , Kurkiewicz , T , Guillou , N , Wimperis , S , Walton , R & Ashbrook , S E 2017 , ' A multinuclear NMR study of six forms of AlPO-34 : structure and motional broadening ' , Journal of Physical Chemistry C , vol. 121 , no. 3 , pp. 1781-1793 .
dc.identifier.otherORCID: /0000-0002-4538-6782/work/56638920
dc.identifier.otherORCID: /0000-0002-8110-4535/work/34029108
dc.descriptionSEA would like to thank the Leverhulme Trust (F/00 268/BJ) and EPSRC for computational support through the Collaborative Computational Project on NMR Crystallography (CCP-NC), via EP/M022501/1). SEA would also like to thank the Royal Society and Wolfson Foundation for a merit award. MA and RIW would like to acknowledge financial support from the EPSRC (EP/C516591), as would SW (GR/T23824). The research data (and/or materials) supporting this publication can be accessed at DOI: 10.17630/a6d6d27b-a8f0-46cb-8e6b-2c9a344e86b7.en
dc.description.abstractWe report a study of the CHA-type aluminophosphate AlPO-34, prepared with six different structure-directing agents (SDAs): piperidine (pip), morpholine (mor), pyridine (pyr), 1,4,8,11-tetraazacyclotetradecane (cyclam), 1,3-dimethylimidazolium (dmim) chloride and 1-ethyl-3-methylimidazolium (emim) bromide. Using a combination of solid-state NMR spectroscopy, periodic density functional theory (DFT) calculations and synchrotron X-ray diffraction, we show that, even in crystallographically well-ordered materials such as AlPO-34 with dmim as the SDA, local disorder may be present. For such disordered structures, where it is challenging to use DFT to assign NMR spectra, we show that the 31P isotropic chemical shift can be predicted accurately using the mean P-O bond length and P-O-Al bond angle, in an extension of previous work. Variable-temperature 27Al NMR reveals the presence of microsecond-timescale dynamics in all forms of AlPO-34, with two different motional regimes observed, depending on whether structural H2O is also present. H2O is detected in AlPO-34 prepared with mor as the SDA, although this material was previously reported as anhydrous, suggesting that this form of AlPO-34 may be hygroscopic despite the presence of the SDAs within the pores.
dc.relation.ispartofJournal of Physical Chemistry Cen
dc.subjectQD Chemistryen
dc.titleA multinuclear NMR study of six forms of AlPO-34 : structure and motional broadeningen
dc.typeJournal articleen
dc.contributor.sponsorThe Leverhulme Trusten
dc.contributor.institutionUniversity of St Andrews. School of Chemistryen
dc.contributor.institutionUniversity of St Andrews. EaSTCHEMen
dc.description.statusPeer revieweden
dc.identifier.grantnumberF/00 268/BJen

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