苯并噻二嗪吸电子基取代衍生物电子性质的理论研究

Theoretical study on the electronic properties of electronic derivatives of benzolriadiazine

运用量子化学半经验方法对1,2,4苯并噻二嗪1,1二氧类化合物的8种取代衍生物进行了量子化学计算,从体系能量、几何构型、电子结构、前线分子轨道等几方面分析了吸电子基—CN,—NO2等取代后体系的电子性质变化规律.结果表明:随着取代基吸电子能力的增强,体系的活性增强,可为药物合成提供一定的理论指导.

Systematical energy,the geometric and electronic structure,frontier molecular orbital of benzotriadiazine eight kinds of derivatives have been studied using Semi-(emperical method).The study shows that the systematical activity is reinforcing with the electnon withdowing gnoup improving of the substituent.This study may be helpful for synthetic drugs.