Reactivity features of -Carboranillithium towards 3,6-Diaryl-1,2,4,5-Tetrazines

The reaction of -carboranillithium with 3,6-di(2-pyridyl)-1,2,4,5-tetrazine, considered as an example of the “from challenging to simple” strategy in the chemistry of carbonanes, leads to the previously unknown 3--carboranyl-[1,2,3]triazolo[1,5-]pyridine as a result of cleavage of the tetrazine cycle and subsequent formation of the triazole cycle with nitrogen elimination. The structure of the obtained compound was confirmed by the spectroscopic and X-ray diffraction studies. The reaction mechanism, which was additionally confirmed by quantum-chemical calculations of electron densities and the Fukui function, was proposed.