量子化学在合成CLT酸中的应用（Ⅰ）——反应位置选择性  

Application of Quantum Chemistry in Synthesis of CLT Acid（Ⅰ） —— Reaction Position Selectivity

作　　者：王遵尧[1] 席于烨[1] 肖继军[1] 翟宇峰[1] 

机构地区：[1]南京理工大学化工学院,南京210094

出　　处：《南京理工大学学报》1996年第2期124-127,共4页Journal of Nanjing University of Science and Technology

摘　　要：用量子化学中半经验自治场分子轨道AMI方法全优化计算了合成CLT酸新工艺和老工艺中备反应物的分子几何构型和电子结构，发现用前线轨道理论可以很好地阐明各反应（磺化、氯化、溴化、氨化和硝化反应）的位置选择性；导出邻氯甲苯发生溴化反应时氯基的定位能力应大于甲基的结论．较好地解释了经典有机电子理论无法解释的实验事实。Molecular geometries and electronic structures of each reactant in the new and conventional synthesis methods of CLT acid have been calculated by AMI MO method. According to the calculation results, the paper has found that the position selectivity of each reaction （such as sulfonation, chloration, bromation, amination and nitration）may be well explained by the frontier orbital theory. It is also concluded that the chloro- in o-chloro toluene owns stronger location ability than methyl group when brom ation occurs, which is consistent with experimental facts but can＇t be explained by classical organic electronic theory.

关 键 词：颜料中间体 带子力学计算 分子轨道理论 CLT酸 位置选择性 量子化学 

分 类 号：TQ620.4[化学工程—精细化工] O641.2[理学—物理化学]