摘要
以芒柄花素为先导化合物,合成了一种新型的衍生物4′-甲氧基-7-乙氧基异黄酮,通过X射线单晶衍射法对它的结构进行了表征.为了研究化合物的电子结构,在其晶体结构基础上进行了量子化学计算.采用密度泛函理论(DFT),B3LYP方法,对其进行优化,优化结果与实验吻合良好并且被用于后面前线分子轨道及自然电荷布居分析的计算.
A new type derivative 4＇-methoxy-7-ethoxyl isoflavone was synthesized by using formononetin as the precursor. The crystal structure of the product was characterized by means of X-ray diffraction, and its electronic structure was then analyzed by conducting quantum chemi- cal calculations. At the same time, the calculations and structure of the product were optimized based on density functional theory （DFT） and B3LYP method. Results indicate that the optimized calculation results agree well with the experimental ones and can be used for calculating frontier molecular orbital and natural charge population of the optimized structure.
出处
《化学研究》
CAS
2010年第2期42-45,共4页
Chemical Research
基金
渭南师范学院专项基金资助项目(07YKZ004)
