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Citation: Xuyang Wang, Jiapei Zhang, Lirui Zhao, Xiaowen Xu, Guizheng Zou, Bin Zhang. Theoretical Study on the Structure and Stability of Copper-Ammonia Coordination Ions[J]. University Chemistry, ;2024, 39(3): 384-389. doi: 10.3866/PKU.DXHX202309065 shu

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

Xuyang Wang ^1,2 ,
Jiapei Zhang ^1,2 ,
Lirui Zhao ² ,
Xiaowen Xu ¹ ,
Guizheng Zou ¹ ,
Bin Zhang ^1,,

1.
School of Chemistry and Chemical Engineering, Shandong University, Jinan 250100, China;
2.
Taishan College, Shandong University, Jinan 250100, China

Corresponding author: Bin Zhang, binzhang68@sdu.edu.cn
Received Date: 19 September 2023

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.
- Coordination compounds,
- Copper-ammonia coordination ions,
- Stability constants,
- Ligand field theory,
- Computational chemistry
1. [1]
2. [2]
  Petersson, G. A.; Bennett, A.; Tensfeldt, T. G.; Al-Laham, M. A.; Shirley, W. A.; Mantzaris. J. J. Chem. Phys. 1988, 89 (4), 2193.
3. [3]
  Wachters, A. J. H. J. Chem. Phys. 1970, 52 (3), 1033.
4. [4]
  Schaefer, A.; Horn, H.; Ahlrichs, R. J. Chem. Phys. 1992, 97 (4), 2571.
5. [5]
  Becke, A. D. J. Chem. Phys. 1993, 98 (7), 5648.
6. [6]
  Ernzerhof, M.; Perdew, J. P. J. Chem. Phys. 1998, 109 (9), 3313.
7. [7]
8. [8]
  Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Frisch, M. J.; Trucks, G. M.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Scalmani, G.; et al. Gaussian 09, Revision C.1; Gaussian, Inc.: Wallingford, CT, USA, 2009.
9. [9]
1. [1]
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