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.
出处
《河南科学》
2005年第3期344-348,共5页
Henan Science
基金
国家自然科学基金资助项目(20472076)
河南省杰出青年基金资助
