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Journal Article

The EFG tensors and the positions of the deuterons in deuterated pyromellitic acid dihydrate

MPS-Authors
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Schajor,  Wilfried
Max Planck Institute for Medical Research, Max Planck Society;

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Tegenfeldt,  J.
Max Planck Institute for Medical Research, Max Planck Society;

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Haeberlen,  Ulrich
Research Group Prof. Dr. Haeberlen, Max Planck Institute for Medical Research, Max Planck Society;

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https://www.sciencedirect.com/science/article/pii/0022236481901712/pdf?md5=ad906106d6f6783b7386ff80a40a9f84&pid=1-s2.0-0022236481901712-main.pdf
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https://doi.org/10.1016/0022-2364(81)90171-2
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Citation

Schajor, W., Tegenfeldt, J., & Haeberlen, U. (1981). The EFG tensors and the positions of the deuterons in deuterated pyromellitic acid dihydrate. Journal of Magnetic Resonance, 44(2), 285-293. doi:10.1016/0022-2364(81)90171-2.


Cite as: https://hdl.handle.net/21.11116/0000-0004-F724-D
Abstract
We report on high-field FT NMR measurements of the EFG tensors at the sites of the deuterons in selectively deuterated single crystals of pyromellitic acid dihydrate, PMADH. The principal directions of the EFGs and the quadrupole coupling constants are used to derive information about the positions of the deuterons relative to the framework of the heavy atoms of the PMA molecule, and about the hydrogen bond network in PMADH. The results are compared with the hydrogen positions found in Takusagawa's X-ray study of PMADH. The D NMR and the X-ray results are at variance. It is concluded that at least in this case of PMADH D NMR is superior to X-ray diffraction with regard to the positioning of the hydrogens.