Org. Biomol. Chem., 3 , 3905-3910 (2005)

Doi: 10.1039/b510535h

3-(2-Pyridyl)-[1,2,3]triazolo[1,5-a]pyridines. An experimental and theoretical (DFT) study of the ring-chain isomerization 

An experimental (1H NMR) and theoretical (DFT) study of the ring–chain–ring isomerization of 3-(2-pyridyl)-[1,2,3]triazolo[1,5-a]pyrid-7-yl derivatives (A) into 6-{[1,2,3]triazolo[1,5-a]pyrid-3-yl}-2-pyridyl derivatives (B) has been carried out. Based on the calculations, a mechanism of several steps will be proposed. The experimental results as well as the calculations lead to the conclusion that the A–B ratio depends on the electronic properties of the substituents.