Refinement of hydrogen atomic position in a hydrogen bond using a combination of solid-state NMR and computation.
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.
Harris
Robin K
RK
Department of Chemistry, University of Durham, South Road, Durham, UK DH1 3LE. r.k.harris@durham.ac.uk
Ghi
Phuong Y
PY
Hammond
Robert B
RB
Ma
Cai-Yun
CY
Roberts
Kevin J
KJ