量子化学在合成CLT酸中的应用（Ⅱ）──工艺步骤的简化  

Application of Quantum Chemistry in Synthesis of CLT Acid(Ⅱ)──Simplification of the Technological Process

作　　者：王遵尧[1] 席于烨[1] 翟宇峰[1] 肖继军[1] 

机构地区：[1]南京理工大学化工学院

出　　处：《南京理工大学学报》1996年第3期209-212,共4页Journal of Nanjing University of Science and Technology

摘　　要：用ＡＭ１方法计算了３－溴－６－氯甲苯、４－溴－２－氯甲苯、ＣＬＴ酸及其主要副产物２－氨基－４－氯－５－甲基苯磺酸的几何构型和电子结构，比较计算结果和相应的红外、紫外吸收光谱，发现它们分别对应地极其相似，预计它们对应地有极其相似的化学性质。据此在合成ＣＬＴ酸中合理地简化了溴化反应后提纯的工艺步骤，产率提高２％，且对最终产品的质量和使用性能没有不良影响。Molecular geometries and electronic structures of 3-bromo-6-chlorotoluene,4-bromo-2-chlorotoluene, CLT acid and its by-product 2-amino-4-chloro-5-toluenesul acid have been calculated by AM1 method. Through the comparison of the calculated results and corresponding IR, UV spectra of these compounds, it was found that those are quite similar, which predicts a quite similar chemical properties. Based on this, the technological process of purification after the bromination was reasonably simplified and the yield was increased by 2 percent in the synthesis of CLT acid, the quality and performance of the final product have not been affected.

关 键 词：CLT酸 溴化反应 工艺步骤 量子化学 合成 

分 类 号：TQ247.51[化学工程—有机化工]