【摘要】 采用Chem3D8.0软件内置的MOPAC8.0模块中的PM3方法对12个氯代苯分子和苯进行了优化计算,原子电荷的计算采用程序默认的Mulliken算法,将计算所得的环上碳原子电荷作为氯代苯分子结构描述符,运用逐步回归技术建立了氯代苯的5种理化生物活(毒)性与原子电荷的多元回归方程,相关系数均大于0.95,经显著检验,证明该模型的稳健性好,其计算值与试验值符合较好;同时对部分无试验数据的氯代苯进行预测。更多还原

【Abstract】 The geometrical optimization on 12 chloroben-zenes and benze are performed with PM3 method included in MOPAC 8.0 of Chem3D8.0 software pack. The calculated Mulliken atomic charges are used as the structural descriptors for chloroben-zenes molecules,equations between the physico-chemical or biologic activity (Toxicity) and the structural descriptors of chloroben-zenes molecules are established by regress step by step with multiple linear regression method. All the values of the related coefficients are above 0.95.The robustness of the model is verified to be excellent,physical meaning is clear,simple and convenient to calculate and part of chloroben-zenes without experimental value are predicted with the model.更多还原