Solid-state NMR and computational studies of 4-methyl-2-nitroacetanilide.
Studies on the solid-state structure of two polymorphs of 4-methyl-2-nitroacetanilide (MNA) were conducted using magic-angle spinning (13)C, (15)N and (1)H NMR spectroscopy, together with first-principles computations of NMR shielding (including use of a program that takes explicit account of the translational symmetry inherent in crystalline structures). The effects on (13)C chemical shifts of side-chain rotations have been explored. Information derived from these studies was then incorporated within a systematic space-search methodology for elucidation of trial crystallographic structures from powder XRD.
Harris
Robin K
RK
Department of Chemistry, University of Durham, South Road, Durham, DH1 3LE, UK. r.k.harris@durham.ac.uk
Ghi
Phuong Y
PY
Hammond
Robert B
RB
Ma
Cai Yun
CY
Roberts
Kevin J
KJ
Yates
Jonathan R
JR
Pickard
Chris J
CJ