TY - JOUR
T1 - Anisotropy of indirect couplings and accurate molecular structures of 1,2-and 1,3-difluorobenzenes by combined analysis of gas electron diffraction, rotational spectroscopy and liquid crystal NMR data
AU - Brown, Ewan M.
AU - Wann, Derek A.
AU - Rankin, David W. H.
PY - 2010/12/15
Y1 - 2010/12/15
N2 - In the combined analysis of gas-phase electron-diffraction scattering data, rotation constants and dipolar coupling constants from NMR experiments in liquid crystal solvents, not only are high-accuracy molecular structures of 1,2- and 1,3-difluorobenzene obtained, but the anisotropic components of some of the CF and FF indirect couplings have been deduced directly from the experimental data. The benefits of combined analyses of data from several different experimental techniques, and factors influencing the accuracy of structures determined in this way, are discussed.
AB - In the combined analysis of gas-phase electron-diffraction scattering data, rotation constants and dipolar coupling constants from NMR experiments in liquid crystal solvents, not only are high-accuracy molecular structures of 1,2- and 1,3-difluorobenzene obtained, but the anisotropic components of some of the CF and FF indirect couplings have been deduced directly from the experimental data. The benefits of combined analyses of data from several different experimental techniques, and factors influencing the accuracy of structures determined in this way, are discussed.
KW - Molecular structure
KW - Electron diffraction
KW - Liquid crystal NMR
KW - Anisotropy of indirect couplings
KW - Difluorobenzene
UR - http://www.scopus.com/inward/record.url?scp=78649335844&partnerID=8YFLogxK
U2 - 10.1016/j.molstruc.2010.09.013
DO - 10.1016/j.molstruc.2010.09.013
M3 - Article
SN - 0022-2860
VL - 984
SP - 102
EP - 110
JO - Journal of Molecular Structure
JF - Journal of Molecular Structure
IS - 1-3
ER -