Concepedia

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

Robin K. Harris, Phuong Y. Ghi, Robert B. Hammond, Caiyun Ma, Kevin J. Roberts

Chemical Communications · 2003 · 62 citations · 9 references

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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 A.

References

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