取代苯系列衍生物电子结构与毒性关系的量子化学研究

QUANTUM CHEMISTRY STUDY ON THE INFLUECE OF ELECTRONIC STRUCTURES OF SUBSTITUTED BENZONES ON THEIR POISONOUSNESS

取代苯系列衍生物电子结构与毒性关系的量子化学研究苏忠民，徐贤姬，李金昶（东北师范大学化学系，长春，１３００２４）赵宝忠，盛连喜（东北师范大学环科系，长春，１３００２４）关键词：取代苯衍生物，分子毒性，ＭＮＤＯ采用量子化学半经验ＡＭＩ、ＭＮＤＯ方法，从...

With the quantum chemistry AM 1,MNDO methods,geomertric structures of somesubstituted benzones were calculated in all free degrees.The stability ragularities of isomerswere studied. The relationship of FMO energy,molecular dipole moment and net chargedistribution with poisonousness of these molecules were investigated.Calculation results isbascaly coincide with experimental results.