Theoretical Study of Diels-Alder Reactions Between the Cyclopentadiene and 2-Aryl-4,6-Dinitrobonzotriazole I-Oxides

Sameh Ayadi, Khaled Essalah* and Manef Abderrabba

Unite de recherche Physico-Chimie Molecularie, IPEST Boite Postale- 51, 2070, LaMarsa, (Tunisia)

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ABSTRACT:

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.

KEYWORDS:

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