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