大学化学 >> 2024, Vol. 39 >> Issue (3): 384-389.doi: 10.3866/PKU.DXHX202309065

师生笔谈 上一篇    下一篇

铜氨配离子结构与稳定性的理论研究

王旭洋1,2, 张嘉沛1,2, 赵立睿2, 徐晓文1, 邹桂征1, 张斌1,*()   

  1. 1 山东大学化学与化工学院, 济南 250100
    2 山东大学泰山学堂, 济南 250100
  • 收稿日期:2023-09-19 录用日期:2023-11-15 发布日期:2023-11-21
  • 通讯作者: 张斌 E-mail:binzhang68@sdu.edu.cn
  • 基金资助:
    山东大学教育教学改革研究项目(2023Y105);山东大学教育教学改革研究项目(2022Y071)

Theoretical Study on the Structure and Stability of Copper-Ammonia Coordination Ions

Xuyang Wang1,2, Jiapei Zhang1,2, Lirui Zhao2, Xiaowen Xu1, Guizheng Zou1, Bin Zhang1,*()   

  1. 1 School of Chemistry and Chemical Engineering, Shandong University, Jinan 250100, China
    2 Taishan College, Shandong University, Jinan 250100, China
  • Received:2023-09-19 Accepted:2023-11-15 Published:2023-11-21
  • Contact: Bin Zhang E-mail:binzhang68@sdu.edu.cn

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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。

关键词: 配位化合物, 铜氨配离子, 稳定常数, 配位场理论, 计算化学

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 copper-ammonia 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.

Key words: Coordination compounds, Copper-ammonia coordination ions, Stability constants, Ligand field theory, Computational chemistry