摘要
本文用ＭＮＤＯ方法在ＶＡＸ８３５０计算机上对冬凌草甲素及其乙酰衍生物进行了量子化学计算研究．给出了分子轨道及其能级、电荷密度、键级．并对其电子结构与抗癌活性的关系进行了讨论．
Study on the quantum chemical calculations is performed by means of MNDO method on VAX8350 computer for rubescensine A and its acetylate derivative.The molecular orbitals and their eigenvalues,charge densities,bond orders have been obtained.Moreover,the relationship between the eletronic structures and anticancerous activities is also discussed.
出处
《郑州大学学报（自然科学版）》
1998年第1期82-88,共7页
Journal of Zhengzhou University (Natural Science)
基金
山东大学晶体材料国家重点实验室资助
关键词
冬凌草甲素
抗癌活性
电子结构
乙酰衍生物
rubescensine A
anticancerous activities
quantum chemical calculations
