Effect of the 5-Substituent on the Tetrazole–Azide Isomerization in Tetrazolo[1,5-a]pyridines by Ab Initio Calculations

摘要: Abstract The effect of substituents CH 3 , OH, Cl, OCH NO 2 and COOH at the 5-position in tetrazolo[1,5-a]pyridines, on tetrazole–azide equilibrium, was investigated 6-31G ∗∗ /MP2 level theory. For both, parent 5-CH compounds, tetrazole forms are largely favored, while other substituents-OH, -stabilize azide isomer. With group, predicted to be equilibrium nearly equal amounts. influence these groups transition state (TS) also studied. In general it is observed that, which stabilize isomer, lower E act isomerization reaction, conversely, those that favor form, raise this relative unsubstituted compound. TS has a close resemblance structure.