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1H and 19F shielding and deuteron EFG tensors in tetrafluoroterephthalic acid. NMR and neutron-scattering determination of crystal structure

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Schajor,  Wilfried
Max Planck Institute for Medical Research, Max Planck Society;

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Post,  Hans
Max Planck Institute for Medical Research, Max Planck Society;

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Grosescu,  R.
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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Citation

Schajor, W., Post, H., Grosescu, R., Haeberlen, U., & Blockus, G. (1983). 1H and 19F shielding and deuteron EFG tensors in tetrafluoroterephthalic acid. NMR and neutron-scattering determination of crystal structure. Journal of Magnetic Resonance, 53(2), 213-228. doi:10.1016/0022-2364(83)90027-6.


Cite as: http://hdl.handle.net/21.11116/0000-0003-5FC3-7
Abstract
Results of measurements are presented of the 1H and 19F nuclear magnetic shielding, deuteron electric field gradient (EFG) and H, H′ dipole-dipole coupling tensors in tetrafluoroterephthalic acid (MA). The shielding tensors are measured using solid state homo/heteronuclear decoupling techniques. The H, H′ coupling tensor is measured under pulsed 19F decoupling conditions. The principal directions of the various tensor quantities are used to determine the crystal packing of TFTA. Results of a full structure determination by neutron scattering are also presented. They show, as do the NMR results, that the carboxyl protons occupy two positions on the hydrogen bond with essentially equal occupation probabilities. The structural conclusions derived from the NMR data are compared with the results of the final structure determination.