Theoretical study of normal and inverse electron demand cycloaddition reactions between cyclohexadiene and 2-aryl-4,6-dinitrobenzotriazole 1-oxides

In this work, we theoretically study Diels-Alder reactions between cyclohexadiene and a series of 2-aryl-4,6-dinitrobenzotriazole 1-oxides (5a-d). Based on various calculation methods such as SCF/6–31G* and DFT/B3LYP with the 6–31G* standard basis set, we discuss the thermodynamic possibility of these reactions. The reactions between a series of 6-nitrobenzotriazole 1-oxides(5aa ₁ -ab ₁ ) and cyclohexadiene are also studied. The text was submitted by the authors in English.