A conceptual DFT approach towards analysing feasibility of the intramolecular cycloaddition Diels-Alder reaction of triene amide in Lewis acid catalyst

Journal of Chemical Sciences

ABDELILAH BENALLOU1¹  HOCINE GARMES²  HABIB EL ALAOUI EL ABDALLAOUI¹ 

[1] Chemoinformatics Research and Spectroscopy and Quantum chemistry, Physical Chemistry Laboratory, Faculty of Science El Jadida, Chouaib Doukkali University, B. P. 20, 2300 El Jadida, Morocco$$;Laboratory of Bio-organic chemistry, Department of Chemistry, Faculty of Science El Jadida, Chouaib Doukkali University, B. P. 20, 2300 El Jadida, Morocco$$

关键词: Lewis acid;    Diels-Alder;    DFT;    catalyst;    reactivity;    intramolecular.;   

DOI  :  

来源: Indian Academy of Sciences

【 摘 要 】

The effect of Lewis acid catalysts, TiClâ‚„ and Etâ‚‚AlCl on the intramolecular cycloaddition Diels- Alder (IMDA) reaction of triene-amide have been studied theoretically using the DFT (Density Functional Theory) at the 6-31G(d,p) level of theory. The results obtained using the polar model of Domingo, electrophilicity, nucleophilicity indices and thermochemistry computations, demonstrate that these catalysts are coordinated with more nucleophilic atoms of diene fragment (nitrogen and oxygen of amide group). These catalysts affect negatively the feasibility of the reaction as well as the physico-chemical parameters of the IMDA reaction of triene-amide.

【 授权许可】

Unknown