INVESTIGATION INTO THE REGIOCHEMISTRY OF SOME PYRAZOLES DERIVED FROM 1,3-DIPOLAR CYCLOADDITION OF ACRYLONITRILE WITH SOME NITRILIMINES: THEORETICAL AND EXPERIMENTAL STUDIES

被引：4

作者：

Moeinpour, Farid ^{[1
]}

Bakavoli, Mehdi ^{[2
]}

Davoodnia, Abolghasem ^{[2
]}

Morsali, Ali ^{[2
]}

机构：

[1] Islamic Azad Univ, Dept Chem, Bandar Abbas Branch, Bandar Abbas, Iran

[2] Islamic Azad Univ, Dept Chem, Mashhad Branch, Mashhad, Iran

来源：

JOURNAL OF THE CHILEAN CHEMICAL SOCIETY | 2011年 / 56卷 / 04期

关键词：

QUANTITATIVE CHARACTERIZATION; ELECTROPHILICITY; REACTIVITY; CHARGES;

D O I：

10.4067/S0717-97072011000400010

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

1,3-dipolar cycloaddition between acrylonitrile and two N-(4-substituted)phenyl-C-(4-chlorophenyl)nitrilimines which were generated in situ afforded the new pyrazoles. The regiochemistry and reactivity of these reactions has been investigated on the basis of density functional theory (DFT)-based reactivity indexes and activation energy calculations. The theoretical C-13 NMR. chemical shifts of the cycloadducts which were obtained by GIAO method were comparable with the observed values.

引用

页码：870 / 874

页数：5

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