Theoretical study of Diels-Alder reactions between cyclopentadiene and 2-aryl-4,6-dinitrobenzotriazole 1-oxides

This work deals with the theoretical study of Diels-Alder inverse and normal electron demand reactions. Based on various calculation methods such as SCF/6-31G and DFT/B3LYP with the standard basis set 6-31G, we discuss the possibility of reactions between cyclopentadiene with a series of 2-aryl-4,6-dinitrobenzotriazole 1-oxides from a thermodynamic perspective.