Alexander J. Blake, Richard Blom, Stephen Cradock
1990
Citations
0
Influential Citations
6
Citations
Journal
Journal of Molecular Structure
Abstract
Abstract The molecular structure of 1,2,3-trichlorobenzene (A) has been determined by using data from gas electron diffraction experiments and direct dipolar couplings from 1H NMR experiments in a joint structural analysis. The data are consistent with an assumed molecular model of C2v symmetry and all 11 structural parameters could be refined simultaneously, with standard deviations between 0.3 and 0.7 pm for bond lengths and less than 0.44° for valence angles. The crystal and molecular structures of A have also separately been determined by X-ray crystallography. The mean structural parameters in the solid state are almost equal to those obtained from the joint analysis.