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    Rights statement: This document is the Accepted Manuscript version of a Published Work that appeared in final form in The Journal of Physical Chemistry, copyright ©2017 American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see http://pubs.acs.org/doi/abs/10.1021/acs.jpcc.6b11908

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A multinuclear NMR study of six forms of AlPO-34: structure and motional broadening

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A multinuclear NMR study of six forms of AlPO-34 : structure and motional broadening. / Dawson, Daniel M.; Griffin, John Matthew; Seymour, Valerie R.; Wheatley, Paul S.; Amri, Mahrez; Kurkiewicz, Teresa; Guillou, Nathalie; Wimperis, Stephen; Walton, Richard I.; Ashbrook, Sharon E.

In: The Journal of Physical Chemistry C, Vol. 121, No. 3, 26.01.2017, p. 1781-1793.

Research output: Contribution to journalJournal articlepeer-review

Harvard

Dawson, DM, Griffin, JM, Seymour, VR, Wheatley, PS, Amri, M, Kurkiewicz, T, Guillou, N, Wimperis, S, Walton, RI & Ashbrook, SE 2017, 'A multinuclear NMR study of six forms of AlPO-34: structure and motional broadening', The Journal of Physical Chemistry C, vol. 121, no. 3, pp. 1781-1793. https://doi.org/10.1021/acs.jpcc.6b11908

APA

Dawson, D. M., Griffin, J. M., Seymour, V. R., Wheatley, P. S., Amri, M., Kurkiewicz, T., Guillou, N., Wimperis, S., Walton, R. I., & Ashbrook, S. E. (2017). A multinuclear NMR study of six forms of AlPO-34: structure and motional broadening. The Journal of Physical Chemistry C, 121(3), 1781-1793. https://doi.org/10.1021/acs.jpcc.6b11908

Vancouver

Dawson DM, Griffin JM, Seymour VR, Wheatley PS, Amri M, Kurkiewicz T et al. A multinuclear NMR study of six forms of AlPO-34: structure and motional broadening. The Journal of Physical Chemistry C. 2017 Jan 26;121(3):1781-1793. https://doi.org/10.1021/acs.jpcc.6b11908

Author

Dawson, Daniel M. ; Griffin, John Matthew ; Seymour, Valerie R. ; Wheatley, Paul S. ; Amri, Mahrez ; Kurkiewicz, Teresa ; Guillou, Nathalie ; Wimperis, Stephen ; Walton, Richard I. ; Ashbrook, Sharon E. / A multinuclear NMR study of six forms of AlPO-34 : structure and motional broadening. In: The Journal of Physical Chemistry C. 2017 ; Vol. 121, No. 3. pp. 1781-1793.

Bibtex

@article{3d5a34acbdea46b78c9d1810680acc1d,
title = "A multinuclear NMR study of six forms of AlPO-34: structure and motional broadening",
abstract = "We 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.",
author = "Dawson, {Daniel M.} and Griffin, {John Matthew} and Seymour, {Valerie R.} and Wheatley, {Paul S.} and Mahrez Amri and Teresa Kurkiewicz and Nathalie Guillou and Stephen Wimperis and Walton, {Richard I.} and Ashbrook, {Sharon E.}",
note = "This document is the Accepted Manuscript version of a Published Work that appeared in final form in The Journal of Physical Chemistry, copyright {\textcopyright}2017 American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see http://pubs.acs.org/doi/abs/10.1021/acs.jpcc.6b11908 ",
year = "2017",
month = jan,
day = "26",
doi = "10.1021/acs.jpcc.6b11908",
language = "English",
volume = "121",
pages = "1781--1793",
journal = "The Journal of Physical Chemistry C",
issn = "1932-7447",
publisher = "American Chemical Society",
number = "3",

}

RIS

TY - JOUR

T1 - A multinuclear NMR study of six forms of AlPO-34

T2 - structure and motional broadening

AU - Dawson, Daniel M.

AU - Griffin, John Matthew

AU - Seymour, Valerie R.

AU - Wheatley, Paul S.

AU - Amri, Mahrez

AU - Kurkiewicz, Teresa

AU - Guillou, Nathalie

AU - Wimperis, Stephen

AU - Walton, Richard I.

AU - Ashbrook, Sharon E.

N1 - This document is the Accepted Manuscript version of a Published Work that appeared in final form in The Journal of Physical Chemistry, copyright ©2017 American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see http://pubs.acs.org/doi/abs/10.1021/acs.jpcc.6b11908

PY - 2017/1/26

Y1 - 2017/1/26

N2 - We 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.

AB - We 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.

U2 - 10.1021/acs.jpcc.6b11908

DO - 10.1021/acs.jpcc.6b11908

M3 - Journal article

VL - 121

SP - 1781

EP - 1793

JO - The Journal of Physical Chemistry C

JF - The Journal of Physical Chemistry C

SN - 1932-7447

IS - 3

ER -