机构地区: 郑州大学化学与分子工程学院
出 处: 《河南科学》 2005年第3期344-348,共5页
摘 要: 运用Gaussian98量子化学程序,采用STO-3G基组,对频哪醇重排反应进行从头计算研究,得到了重排过渡态的系列量子化学参数,证实了本重排反应是在质子的作用下脱去一分子水,形成缺电子中心的碳正离子同时发生1,2-移位,生成稳定的频哪酮分子,反应中间态为正离子桥式三元环结构. In the article,Pinacol rearrangement reaction is caculated by ab initio quantum mechanical method making use of Gaussian98 quantum chemistry programme. The caculations at STO-3G basis set level. We can verfie that the reaction is operated by hydrated proton and is got rid of a molecule water. Thus, it produces carbon positive ion which lacks electron and 1,2-transfer takes palce at the same time. Finally the reaction forms steady Pinacolone. The structure of transition state is bridge-like carbon positive ion.