应用量子化学反应性指数评估化合物的亲核能力  

Evaluation of Compounds' Nucleophilic Ability using Quantum Chemical Reactivity Index

作　　者：邵开元 王乔[1] 刘明[3] 邢欣 胡文祥[1,3,2] 

机构地区：[1]武汉工程大学化工与制药学院,武汉430073 [2]北京神剑天军医学科学院,北京100049 [3]首都师范大学,北京100048

出　　处：《化学通报》2014年第3期227-235,共9页Chemistry

基　　金：国家自然科学基金项目(20872095)资助

摘　　要：评估化合物的亲核性能,对于设计化学反应的条件、研究反应机理、探讨药物与受体或酶作用靶点提供量子化学反应性参数,具有重要意义。本文在概念密度泛函理论的基础上,以得失电子前后化学势的变化,评估分子的反应性指数;用福井函数值,计算分子中各原子的反应性指数。选择脂肪胺、氨基酸和芳香胺三类胺及常用阴离子为研究对象,采用Gaussian软件分别对化合物分子及其失电子态进行结构优化和单点能计算。结果显示,建立的化学势变化值作为反应性指数的评估方法,与实验值基本吻合;所研究的几种有机分子的福井函数值与实际亲核能力基本一致。这表明可以采用得失电子前后的化学势变化值和福井函数值来预测分子和原子的亲核反应性。The evaluation of compounds＇ nucleophilic performance for designing chemical reaction conditions, studying the reaction mechanism and exploring the role of drug and receptor or enzyme targets to provide quantum chemistry parameters possesses important significance. In this paper, on the basis of Conceptual Density Functional Theory （CDFT） , the molecular reactivity indices were assessed according to the changes of chemical potential. The reactivity indices of each atom in the molecule were calculated with Fukui function value. The aliphatic amines, amino acids, and aromatic amines and some anion were selected as the research objects. Using Gaussian software, the structure optimization and single point energy calculation of compounds＇ molecule on their losing electron state were carried out respectively. The results showed that the molecular reactivity indices obtained by as-established method was coincide with experimental values briefly. Fukui function values of several organic molecules were consisted with the actual nueleophilic ability. Therefore, the changes of chemical potential before and after gaining or losing electron, as well as Fukui function value can be used to predict nucleophilie reactivity of molecules and atoms.

关 键 词：反应性指数 概念密度泛函 化学势 福井函数 

分 类 号：O641[理学—物理化学]