Investigation into the Regiochemistry of Some Pyrazoles Derived from 1,3-Dipolar Cycloaddition of Methyl Meth- acrylate with Some Nitrilimines： A Combined Theoretical and Experimental Study

作     者：Bakavoli, Mehdi Moeinpour, Farid Davoodnia, Abolghasem Morsali, Ali 

作者机构：Department of Chemistry Islamic Azad University-Mashhad Branch Mashhad lran 

出 版 物：《Chinese Journal of Chemistry》 (中国化学（英文版）)

年 卷 期：2011年第29卷第6期

页      面：1167-1172页

核心收录：

学科分类：081704[工学-应用化学] 07[理学] 08[工学] 0817[工学-化学工程与技术] 070305[理学-高分子化学与物理] 080501[工学-材料物理与化学] 070303[理学-有机化学] 0805[工学-材料科学与工程（可授工学、理学学位）] 0703[理学-化学] 

主　　题：regioselectivity cycloaddition density functional calculations 

摘      要：1,3-Dipolar cycloaddition between methyl methacrylate as dipolarophile and some 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 13C NMR chemical shifts of the cycloadducts which were obtained by GIAO method were comparable with the observed values.