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Issue 22, 2003
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Refinement of hydrogen atomic position in a hydrogen bond using a combination of solid-state NMR and computation

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Abstract

DFT computations of the proton chemical shift for the intermolecular hydrogen bond in the white form of methylnitroacetanilide, together with the experimental value obtained by high-speed magic-angle spinning NMR, enable the N–H distance to be determined as 1.03 ± 0.02 Å.

Graphical abstract: Refinement of hydrogen atomic position in a hydrogen bond using a combination of solid-state NMR and computation

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Publication details

The article was received on 04 Aug 2003, accepted on 29 Sep 2003 and first published on 20 Oct 2003


Article type: Communication
DOI: 10.1039/B309302F
Chem. Commun., 2003, 2834-2835

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    Refinement of hydrogen atomic position in a hydrogen bond using a combination of solid-state NMR and computation

    R. K. Harris, P. Y. Ghi, R. B. Hammond, C. Ma and K. J. Roberts, Chem. Commun., 2003, 2834
    DOI: 10.1039/B309302F

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