Structure and NMR assignment in AlPO4-15: A combined study by diffraction, MAS NMR and first-principles calculations
Structure and NMR assignment in AlPO4-15: A combined study by diffraction, MAS NMR and first-principles calculations
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DOI：
10.1016/j.solidstatesciences.2009.02.002
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发表时间：
2009-05-01
影响因子：
3.5
通讯作者：
Ashbrook, Sharon E.
中科院分区：
文献类型：
--
作者：
Byrne, Peter J.;Warren, John E.;Ashbrook, Sharon E.
采用X射线衍射、固体核磁共振和第一性原理计算等多种技术对磷酸铝材料AlPO 4 -15进行了研究。对与固态核磁共振研究中使用的相同样品进行了同步加速器X射线单晶衍射研究。来自单晶研究的模型，以及来自相同材料的文献高分辨率研究的模型，被用作NMR参数的第一原理计算的起点。这使得P-31和Al-27 NMR谱被明确地指定，并且即使不放松X射线衍生的结构模型，计算的所有NMR参数也与实验谱很好地一致。(C)2009年Elsevier Masson SAS。All rights reserved.
A multi-technique investigation involving X-ray diffraction, solid-state NMR and first-principle calculations was carried out on the aluminophosphate material AlPO4-15. A synchrotron X-ray single-crystal diffraction study was carried out on the same sample as that used in solid-state NMR studies. The model from the single crystal study, together with a model from a literature high resolution study of the same material, was used as starting points for the first-principles calculations of the NMR parameters. This enabled the P-31 and Al-27 NMR spectra to be unambiguously assigned and all the NMR parameters calculated agreed well with the experimental spectra even without relaxing the X-ray derived structural models. (C) 2009 Elsevier Masson SAS. All rights reserved.