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 qua drupole 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 b e 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 f irm assignment of the quadrupole parameters at the three main chemical sites, although the different lattice positions in the asymmetric uni t could not be identified by these means.