Abstract

Sameh Ayadi, Khaled Essalah* and Manef Abderrabba

This work delt with the theoretical study of Diels-Alder inverse and normal electron demand reactions. Basing 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 the cyclopentadiene with a series of 2-aryl-4,6-dinitrobenzotriazole 1-oxides (1a-d) from a thermodynamic point view.

Normal electron demand Diels-Alder (NEDDA); Inverse electron demand Diels-Alder (IEDDA); Ab-initio method; DFT method

[ View HTML Full Text]