黄顶菊中除草活性成份的量子化学研究

The Quantum Chemical Study on Herbicidal Activity of the Ingredient from Flaveria Bidentis(L) Kuntze

黄顶菊提取物中含有除草活性的香豆素类化合物,利用量子化学方法对香豆素类化合物的结构与除草活性关系进行了研究。采用DFT方法和6-31G基组,对8种香豆素类化合物进行全参数优化,得到了它们的稳定构型。并对化合物中原子的NBO电荷分布、前线分子轨道能级等性质进行了分析,结果表明,化合物的除草活性与分子的前线轨道(HOMO、LUMO)能级存在一定的关系。

Coumarin compounds, isolated from Flaveria bidentis （L） Kuntze, had herbicidal activity. The quantum chemical of structure activity relationship of coumarin compounds＇ herbicidal activity was studied. The geometry configuration and electronic structure of coumarin derivatives were optimized and computed by quantum chemistry density functional theory, respectively. According to the computation, the NB0 charge and frontier orbital grade were analyzed. The results showed that there existed correlation between herbicidal activity and energy level and composition of frontier molecular orbital （HOMO and LUMO） .