文章基本信息

标题：Synthesis of 1-isopropyl-4,7-dimethyl-3-nitronaphthalene: An experimental and theoretical study of regiospecific nitration
本地全文：下载
作者：Ourhriss N. ; Zeroual A. ; Ait Elhad M. 等
期刊名称：Journal of Materials and Environmental Science
印刷版ISSN：2028-2508
出版年度：2017
卷号：8
期号：4
页码：1385-1390
出版社：University of Mohammed Premier Oujda
摘要：In this work, we were able to achieve a total regioselectivity for the nitration at C3 position of 1-isopropyl-4,7-dimethylnaphthalene. The structures of the nitro isomers obtained were established by 1H, 13C NMR spectroscopy and confirmed using single-crystal X-Ray diffraction. In parallel, a computational study has been performed in agreement with the experimental results obtained. With this purpose, all the σ-complexes of the five nitro isomers neutral and protonated were optimized both in gas phase by using the B3LYP/6-31(d,p) level of computational theory.
关键词：1;Isopropyl;4;7;dimethylnaphthalene; Electrophilic aromatic substitution; Parr function; DFT/6;31(d;p)