摘要
用量子化学 AM1、PM3方法研究了和厚朴酚分子的电化学还原反应机理 .结果表明 ,和厚朴酚分子电还原的基团为两个烯丙基的双键 ,其中邻位烯丙基优先被还原 ,对位次之 ,整个还原反应中和厚朴酚得到4 e和 4 H+ ,使两个烯丙基饱和 ,计算结果较好地说明了实验事实 .
The mechanism of electrochemical reduction reaction of 2 (3 allyl 4 hydroxyl) phenyl 4 allyl phenol, also named honokiol, has been studied by using the semi empirical molecular orbital AM1 and PM3 methods. The results show that these reduced positions of honokiol molecule are two double bonds of o allyl and p allyl groups, and the o allyl group is reduced first, then the p allyl group. The honokiol gets 4e and 4H +, and the two allyl groups are saturated in the reduction process. The calculated results are in good agreement with experimental facts. [WT5HZ]
出处
《高等学校化学学报》
SCIE
EI
CAS
CSCD
北大核心
2000年第6期912-917,共6页
Chemical Journal of Chinese Universities
基金
国家自然科学基金! (批准号 :2 9773 0 0 7)
国家教育部博士点基金
