【摘要】 铜(Ⅱ)氨配离子是分析化学教学中配位平衡及配合物的分布特征部分较为经典的配离子之一。现行教材大多只给出了部分铜氨配离子的稳定常数，也并未解释铜氨配离子配位数与稳定性之间的关系。本文使用密度泛函理论，首先通过结构优化给出了铜氨配离子稳定性与配位数和结构的关系，而后进一步通过分析分子内部结构给出了一种回归结构本质的定性解释，既有助于改进教学效果，同时将理论计算应用于分析化学教学过程中，也可增加学生对理论计算的兴趣。更多还原

【Abstract】 The copper(Ⅱ)-ammonia coordination ion represents a quintessential model for understanding the coordination equilibrium and distribution characteristics of coordination compounds in the teaching of analytical chemistry. Current textbooks, however, often limit their scope to providing stability constants for select copperammonia coordination ions, without delving into the correlation between their coordination numbers and stability. This study leverages density functional theory to firstly establish a connection between the stability of copper-ammonia coordination ions and their coordination numbers, achieved through structural optimization. Subsequently, it offers a qualitative interpretation by examining the molecule spatial configuration, shedding light on the fundamental nature of these structures. This research not only enhances the effectiveness of pedagogical approaches, but also cultivates students’ interest in the application of the theoretical calculations within the realm of analytical chemistry.更多还原