应用量子化学反应性指数分析——二甲基硫醚锂的合成及其机理
Application of Quantum Chemical Reactivity Index Analysis—Synthesis and Mechanism of Lithium Dimethyl Sulfide
DOI: 10.12677/cc.2024.82002, PDF,   
作者: 雷滨瑜, 李 彤, 闵 清*：湖北科技学院药学院，湖北 咸宁；邵开元：北京神剑天军医学科学研究院京东祥鹄微波化学联合实验室，北京；胡文祥*：湖北科技学院药学院，湖北 咸宁；北京神剑天军医学科学研究院京东祥鹄微波化学联合实验室，北京
关键词: 二甲硫醚锂；量子化学；反应性指数；亲电；亲核；Lithium Dimethyl Sulfide； Quantum Chemistry； Reactivity Index； Electrophilic； Nucleophilic
摘要: 丁基锂转化为二甲硫醚锂，是通过丁基锂与四甲基乙二胺反应形成四甲基乙二胺锂鎓盐，然后再与二甲硫醚反应，可得二甲硫醚锂。这是一个含负碳离子结构引入到某些化合物结构中的经典实例。本文应用量子化学反应性指数比较双描述符福井函数值ΔFk±、韦伯键级WBI，以及热力学参数等，可以定量地描述上述反应的全过程，预测反应的进程，并以此指导化学实验。
Abstract: The conversion of butyl lithium to dimethyl sulfide lithium is formed by the reaction of butyl lithium with tetramethylethylenediamine to form tetramethylethylenediamine lithium salt, and then react with dimethyl sulfide to obtain lithium dimethyl sulfide. This is a typical example of the introduction of a negative carbon ion structure into the structure of some compounds. In this paper, the quantum chemical reactivity index is used to compare the value of double description Fukui function, Weber bond level WBI and thermodynamic parameters, and the whole process of the reaction can be described quantitatively, and the process of the reaction can be predicted, so as to guide the chemical experiment.
文章引用：雷滨瑜, 李彤, 闵清, 邵开元, 胡文祥. 应用量子化学反应性指数分析——二甲基硫醚锂的合成及其机理[J]. 比较化学, 2024, 8(2): 13-18. https://doi.org/10.12677/cc.2024.82002

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