EXPERIMENTAL AND THEORETICAL-STUDIES OF THE N-14 QUADRUPOLE TENSORS IN 1H-1,2,3-BENZOTRIAZOLE

The 14 N quadrupole tensor elements have been determined for the title compound by a combination of double resonance level crossing, and quadrupole dip spectroscopy. Three of the four sites in the lattice were assigned. Analysis of the spectra was assisted by consideration of 1,2,3-triazole-4,5-dicarboxylic acid, which from its spectra appears to be in the 1H-form. Combination of these results with ab initio studies of (a) the equilibrium geometry of the monomeric 1H- and 2H-tautomers and (b) cluster studies at the 1H-benzotriazole positions, allowed a firm assignment of the quadrupole parameters at the three main chemical sites, although the different lattice positions in the asymmetric unit could not be identified by these means.