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Refinement of hydrogen atomic position in a hydrogen bond using a combination of solid-state NMR and computation
Robin K Harris1, Phuong Y Ghi, Robert B Hammond
1Department of Chemistry, University of Durham, South Road, Durham, UK DH1 3LE. r.k.harris@durham.ac.uk
Chemical Communications (Cambridge, England)
|December 4, 2003
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 A.