摘要
采用密度泛函理论方法在B3LYP/6-31G(d)水平上对膦酰基二硫代甲酸酯与1-乙酰氧基丁二烯的4种可能的杂Diels-Alder反应进行了理论计算研究.结果表明,所研究反应均以协同的方式进行.在2个反应中,C—S键先于C—C键形成;而另外2个反应则基本是同步的协同反应.计算结果不仅正确预测了实验所发现的完全的区域选择性,而且表明这种选择性由动力学因素所决定.
Four hetero-Diels-Alder reactions between phosphonodithioformate and 1, aeetoxybutadiene have been studied theoretically with density tunctional theory at B3LYP/6-31G （d） level. The results show that all of these reactions proceed in a concerted way. In two reactions the formtion of C-S bond is prior to that of C-C bond while the formation of C-S and C-C bond is synchronous in other two reactions. The regioselectivity observed experimentally is predicted correctly by theoretical calculation and is determined kinetically.
出处
《信阳师范学院学报（自然科学版）》
CAS
北大核心
2007年第4期439-441,共3页
Journal of Xinyang Normal University(Natural Science Edition)
