The Library
A combined 25 Mg solid-state NMR and Ab initio DFT approach to probe the local structural differences in magnesium acetate phases Mg(CH3 COO)2 ⋅ nH2 O (n=0, 1, 4)
Tools
Seymour, Valerie R., Day, Stephen Paul, Scholz, Gudrun, Scheurell, Kerstin, Iuga, Dinu, Griffin, John M., Kemnitz, Erhard, Hanna, John V. and Smith, Mark E. (2018) A combined 25 Mg solid-state NMR and Ab initio DFT approach to probe the local structural differences in magnesium acetate phases Mg(CH3 COO)2 ⋅ nH2 O (n=0, 1, 4). ChemPhysChem, 19 (14). pp. 1722-1732. doi:10.1002/cphc.201800317 ISSN 1439-4235.
|
PDF
WRAP-combined-solid-state-probe-local-structural-magnesium-Hanna-2018.pdf - Accepted Version - Requires a PDF viewer. Download (1287Kb) | Preview |
|
|
PDF
WRAP-Hanna-2018-SI.pdf - Supplemental Material - Requires a PDF viewer. Download (1498Kb) | Preview |
Official URL: https://doi.org/10.1002/cphc.201800317
Abstract
Multinuclear (1H, 13C, 25Mg) solid‐state NMR data is reported for a series of magnesium acetate phases Mg(CH3COO)2 ⋅ nH2O (n=0 (two polymorphs), 1, 4). The central focus here is 25Mg as this set of compounds provides an expanded range of local magnesium coordinations compared to what has previously been reported in the literature using NMR. These four compounds provide 10 distinct magnesium sites with varying NMR interaction parameters. One of the anhydrous crystal structures (α) has an MgO7 site which is reported, to the best of our knowledge, for the first time. For those phases with a single crystal structure, a combination of magic angle spinning (MAS) NMR at high magnetic field (20 T) and first principles density functional theory (DFT) calculations demonstrates the value of including 25Mg in NMR crystallography approaches. For the second anhydrate phase (β), where no single crystal structure exists, the multinuclear NMR data clearly show the multiplicity of sites for the different elements, with 25Mg satellite transition (ST) MAS NMR revealing four inequivalent magnesium environments, which is new information constraining future refinement of the structure. This study highlights the sensitivity of 25Mg NMR to the local environment, an observation important for several sub‐disciplines of chemistry where the structural chemistry of magnesium is likely to be crucial.
Item Type: | Journal Article | |||||||||||||||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Subjects: | Q Science > QC Physics Q Science > QD Chemistry |
|||||||||||||||||||||||||||
Divisions: | Faculty of Science, Engineering and Medicine > Science > Physics | |||||||||||||||||||||||||||
SWORD Depositor: | Library Publications Router | |||||||||||||||||||||||||||
Library of Congress Subject Headings (LCSH): | Acetates, Magnesium, Nuclear magnetic resonance | |||||||||||||||||||||||||||
Journal or Publication Title: | ChemPhysChem | |||||||||||||||||||||||||||
Publisher: | Wiley - V C H Verlag GmbH & Co. KGaA | |||||||||||||||||||||||||||
ISSN: | 1439-4235 | |||||||||||||||||||||||||||
Official Date: | 17 July 2018 | |||||||||||||||||||||||||||
Dates: |
|
|||||||||||||||||||||||||||
Volume: | 19 | |||||||||||||||||||||||||||
Number: | 14 | |||||||||||||||||||||||||||
Page Range: | pp. 1722-1732 | |||||||||||||||||||||||||||
DOI: | 10.1002/cphc.201800317 | |||||||||||||||||||||||||||
Status: | Peer Reviewed | |||||||||||||||||||||||||||
Publication Status: | Published | |||||||||||||||||||||||||||
Re-use Statement: | This is the pre-peer reviewed version of the following article: V. R. Seymour, S. P. Day, G. Scholz, K. Scheurell, D. Iuga, J. M. Griffin, E. Kemnitz, J. V. Hanna, M. E. Smith, ChemPhysChem 2018, 19, 1722., which has been published in final form at https://doi.org/10.1002/cphc.201800317. This article may be used for non-commercial purposes in accordance with Wiley Terms and Conditions for Use of Self-Archived Versions. | |||||||||||||||||||||||||||
Access rights to Published version: | Restricted or Subscription Access | |||||||||||||||||||||||||||
Date of first compliant deposit: | 29 August 2018 | |||||||||||||||||||||||||||
Date of first compliant Open Access: | 19 April 2019 | |||||||||||||||||||||||||||
Funder: | Birmingham Science City | |||||||||||||||||||||||||||
RIOXX Funder/Project Grant: |
|
Request changes or add full text files to a record
Repository staff actions (login required)
View Item |
Downloads
Downloads per month over past year