Accurate structures from combined gas electron diffraction and liquid crystal NMR data; the importance of anisotropy of indirect couplings for 1,4-difluorobenzene.
Gas-phase electron-diffraction scattering data and dipolar couplings from NMR experiments in four different liquid crystal solvents have been combined to give a high-accuracy molecular structure of 1,4-difluorobenzene. The anisotropic components of the CF and FF indirect couplings have been deduced directly from the experimental data. The resultant structure has standard deviations of around 0.2 pm for interatomic distances and less than 0.20 for inter-bond angles.
Brown
Ewan M
EM
School of Chemistry, University of Edinburgh, West Mains Road, Edinburgh, UK EH9 3JJ.
McCaffrey
Philip D
PD
Wann
Derek A
DA
Rankin
David W H
DW