ATTEMPTED GENERATION AND STRUCTURE OF THE 4-(1,2,4-TRIAZOYL) CATION

Article abstract of DOI:10.1016/0040-4039(94)85209-X

4-(and 1-) Amino-1,2,4-triazoles have been treated with nitrosonium tetrafluoroborate or with isoamyl nitrile and acetic acid in the presence of mesitylene.The main product is 1,2,4-triazole, together with a small amount of the 1- and trace amounts of the 4-mesityl derivatives.Ab initio calculations of the putative 4-(1,2,4-triazoyl) cation show the electronic ground state to be a closed shell singlet ¹A₁ (4? e) (3), with a low-lying ³B₁ triplet (4) only 1 kcal/mol above it; the ?-cation (1) is not a local minimum on the potential energy surface.Possible explanations of the results are proposed.