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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。
Assessing the nucleophilicity of a compound is of great importance for designing the conditions of the chemical reaction, studying the reaction mechanism, and for providing the parameters of the quantum chemical reactivity of the drug to the target of the receptor or enzyme. In this paper, based on the concept of density functional theory, we can evaluate the reactivity index of the molecule by taking the change of the chemical potential before and after the gain and loss of electrons. Using the Fukui function, we calculate the reactivity index of each atom in the molecule. Three amines, aliphatic amines, amino acids and aromatic amines, and common anions were selected as the research objects. Structural optimization and single-point energy calculations were performed on compounds and their electron-deficient states using Gaussian software. The results show that the established chemical potential change value as a method for evaluating the reactivity index is in good agreement with the experimental value. The Fukui function values of several organic molecules studied are basically consistent with their actual nucleophilic abilities. This shows that the chemical potential changes before and after the gain and loss of electrons and the value of the Fukui function can be used to predict the nucleophilic reactivity of molecules and atoms.