Department of Chemistry, Faculty of Science, Islamic Azad University, Mashhad Branch, Mashhad, Iran.
Spectrochim Acta A Mol Biomol Spectrosc. 2011 Sep;79(5):1375-80. doi: 10.1016/j.saa.2011.04.071. Epub 2011 May 19.
Reaction of 4-nitrobenzonitrile oxide (2) which was generated in situ with acrylo nitrile (3), methyl methacrylate (4) and allyl bromide (5) as dipolarphile afforded the new 7a, 8a and 9a compounds respectively. Reactivity and regiochemistry of these reactions were investigated using activation energy calculations and density functional theory (DFT)-based reactivity indexes. The theoretical 13C NMR chemical shifts of the cycloadducts which were obtained by GIAO method were comparable with the observed values.
4-硝基苯甲腈氧化物（2）与丙烯腈（3）、甲基丙烯酸甲酯（4）和烯丙基溴（5）原位生成的反应，分别得到了新的 7a、8a 和 9a 化合物。使用活化能计算和基于密度泛函理论（DFT）的反应性指数研究了这些反应的反应性和区域化学。通过 GIAO 方法获得的环加成物的理论 13C NMR 化学位移与观察值相当。
