应用分子图形学、分子力学、量子化学及静电势研究农药分子结构与性能的关系（Ⅴ）──磺酰脲类分子中的化学键及电子结构

Using Molecular Graphics, Molecular Mechanics, Quantum Chemistry and Electrostatic Potential Method to Study Structure-Property Relationship on Pesticides(Ⅴ)──Chemical Bond and Electronic Structure of Sulfonylurea Molecules

用半经验分子轨道方法ＭＮＤＯ及ＣＮＤＯ／２对农药分子结构进行计算，确认磺酰脲超高效除草剂分子中存在３个原子平面，分别形成离域π键，硫原子的空ｄ轨道参与了共轭体系的形成，静电势计算结果表明在分子两侧存在着２个明显的负电势区域，该结构与分子活性密切相关。

Chemical bonds and electronic structure of sulfonylurea molecules have been discussed by means of MNDO and CNDO/2 semiempirical molecular orbital calculations.The electrostatic potential curve was also plotted.