【摘要】 利用量子化学程序计算了12个氯喹酸酯化合物的量子化学参数,如最高占据轨道能级、最低空轨道能级、生成热、偶极矩、活性部位原子静电荷等,并对玉米根抑制活性进行了定量结构-活性相关(QSARs)分析,其中最低空轨道能级、前线轨道能级差、偶极矩、原子静电荷4类参数共同构建的模型准确性最高(R=0.887),说明该类化合物活性大小主要与电性参数相关.更多还原

【Abstract】 The configuration and quantum chemistry parameters of quinclorac esters,such as ΔΕ(ELUMO-EHOMO),heat of formation(EHF),dipole moment,electrostatic charges of active point were calculated using quantum chemistry program.Quantitative structure-activity relationships(QSARs) were developed for the inhibiting ability on root of corn.In the models ELUMO,ΔΕ,dipole moment and electrostatic charge had a good correlativity because the models made up of 4 variables had higher precision(R=0.887) than other equations.The 4 variables affected the inhibiting ability together.The phenomenon indicated that the inhibiting ability of quinclorac ester was affected by these parameters primarily.更多还原