A DFT Explanation of the Reactivity and Regioselectivity of the Diels-Alder Reactions Between 2,3,4,4a-Tetrahydroquinoline and some Electron-Deficient Dienophiles

被引：0

作者：

Jalal, Rachid ^{[2
]}

Jose Aurell, M. ^{[3
]}

Esseffar, M'hamed ^{[1
]}

机构：

[1] Univ Cadi Ayyad, Fac Sci Semlalia, Dept Chim, Unite Associee CNRST URAC16, Marrakech, Morocco

[2] Univ Cadi Ayyad, Fac Sci & Tech, Dept Chim, Marrakech, Morocco

[3] Univ Valencia, Dept Quim Organ, E-46100 Valencia, Spain

来源：

LETTERS IN ORGANIC CHEMISTRY | 2011年 / 8卷 / 02期

关键词：

DFT; Diels-Alder reactions; 2,3,4,4a-tetrahydroquinoline; regioselectivity; global and local reactivity parameters; DENSITY-FUNCTIONAL THEORY; HOLE TRANSPORTING MATERIALS; NMDA RECEPTOR; GLYCINE-SITE; PHENYL-1,2,3,4-TETRAHYDROQUINOLINE MOIETY; QUANTITATIVE CHARACTERIZATION; CYCLOADDITION REACTIONS; LOCAL ELECTROPHILICITY; CHEMICAL-REACTIVITY; DERIVATIVES;

D O I：

10.2174/157017811794697430

中图分类号：

O62 [有机化学];

学科分类号：

070303 ; 081704 ;

摘要：

Reactivity and regioselectivity for the experimentally studied Diels-Alder reactions between the 2,3,4,4a-tetrahydroquinoline 1 and some electrophilically activated dienophiles 2 [E. V. Nikitina, V.N. Khrustalev, D. G. Grudinin, F. A. A. Toze, V. V. Kouznetsov, F. I. Zubkov, Tetrahedron, 2010, 66, 15, 2889] have been analysed within the framework of reactivity parameters derived from DFT in global and local sense at B3LYP/6-31G(d) level of theory.

引用

页码：119 / 124

页数：6

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