A conceptual DFT approach towards analysing feasibility of the intramolecular cycloaddition Diels-Alder reaction of triene amide in Lewis acid catalyst
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- 作者：ABDELILAH BENALLOU ; HABIB EL ALAOUI EL ABDALLAOUI…
- 关键词：Lewis acid ; Diels ; Alder ; DFT ; catalyst ; reactivity ; intramolecular.
- 刊名：Journal of Chemical Sciences
- 出版年：2016
- 出版时间：September 2016
- 年：2016
- 卷：128
- 期：9
- 页码：1489-1496
- 全文大小：530 KB
- 刊物类别：Chemistry and Materials Science
- 刊物主题：Chemistry
Chemistry - 出版者：Springer India
- ISSN：0973-7103
- 卷排序：128
文摘
The effect of Lewis acid catalysts, TiCl4 and Et2AlCl 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.