Home

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]
  Renqing Lü , Shutao Wang , Fang Wang , Guoping Shen . Computational Chemistry Aided Organic Chemistry Teaching: A Case of Comparison of Basicity and Stability of Diazine Isomers. University Chemistry, 2025, 40(3): 76-82. doi: 10.12461/PKU.DXHX202404119
2. [2]
  Yiying Yang , Dongju Zhang . Elucidating the Concepts of Thermodynamic Control and Kinetic Control in Chemical Reactions through Theoretical Chemistry Calculations: A Computational Chemistry Experiment on the Diels-Alder Reaction. University Chemistry, 2024, 39(3): 327-335. doi: 10.3866/PKU.DXHX202309074
3. [3]
  Baitong Wei , Jinxin Guo , Xigong Liu , Rongxiu Zhu , Lei Liu . Theoretical Study on the Structure, Stability of Hydrocarbon Free Radicals and Selectivity of Alkane Chlorination Reaction. University Chemistry, 2025, 40(3): 402-407. doi: 10.12461/PKU.DXHX202406003
4. [4]
  Yanan Jiang , Yuchen Ma . Brief Discussion on the Electronic Exchange Interaction in Quantum Chemistry Computations. University Chemistry, 2025, 40(3): 10-15. doi: 10.12461/PKU.DXHX202402058
5. [5]
  Hongting Yan , Aili Feng , Rongxiu Zhu , Lei Liu , Dongju Zhang . Reexamination of the Iodine-Catalyzed Chlorination Reaction of Chlorobenzene Using Computational Chemistry Methods. University Chemistry, 2025, 40(3): 16-22. doi: 10.12461/PKU.DXHX202403010
6. [6]
  Tongqi Ye , Yanqing Wang , Qi Wang , Huaiping Cong , Xianghua Kong , Yuewen Ye . Reform of Classical Thermodynamics Curriculum from the Perspective of Computational Chemistry. University Chemistry, 2025, 40(7): 387-392. doi: 10.12461/PKU.DXHX202409128
7. [7]
  Yi Li , Zhaoxiang Cao , Peng Liu , Xia Wu , Dongju Zhang . Revealing the Coloration and Color Change Mechanisms of the Eriochrome Black T Indicator through Computational Chemistry and UV-Visible Absorption Spectroscopy. University Chemistry, 2025, 40(3): 132-139. doi: 10.12461/PKU.DXHX202405154
8. [8]
  Xu Li , Qinglan Li , Qingji Wang . Research and Practice of Computational Chemistry in Inorganic Chemistry Education. University Chemistry, 2025, 40(7): 345-351. doi: 10.12461/PKU.DXHX202408114
9. [9]
  Qian Huang , Zhaowei Li , Jianing Zhao , Ao Yu . Quantum Chemical Calculations Reveal the Details Below the Experimental Phenomenon. University Chemistry, 2024, 39(3): 395-400. doi: 10.3866/PKU.DXHX202309018
10. [10]
  Congying Lu , Fei Zhong , Zhenyu Yuan , Shuaibing Li , Jiayao Li , Jiewen Liu , Xianyang Hu , Liqun Sun , Rui Li , Meijuan Hu . Experimental Improvement of Surfactant Interface Chemistry: An Integrated Design for the Fusion of Experiment and Simulation. University Chemistry, 2024, 39(3): 283-293. doi: 10.3866/PKU.DXHX202308097
11. [11]
  Chi Zhang , Yi Xu , Xiaopeng Guo , Zian Jie , Ling Li . 五彩斑斓的秘密——物质显色机理. University Chemistry, 2025, 40(6): 266-275. doi: 10.12461/PKU.DXHX202407061
12. [12]
  Quanguo Zhai , Peng Zhang , Wenyu Yuan , Ying Wang , Shu'ni Li , Mancheng Hu , Shengli Gao . Reconstructing the “Fundamentals of Coordination Chemistry” in Inorganic Chemistry Course. University Chemistry, 2024, 39(11): 117-130. doi: 10.12461/PKU.DXHX202403065
13. [13]
  Ming Li , Zhaoyin Li , Mengzhu Liu , Shaoxiang Luo . Unveiling the Artistry of Mordant Dyeing: The Coordination Chemistry Beneath. University Chemistry, 2024, 39(5): 258-265. doi: 10.3866/PKU.DXHX202311085
14. [14]
  Hao XU , Ruopeng LI , Peixia YANG , Anmin LIU , Jie BAI . Regulation mechanism of halogen axial coordination atoms on the oxygen reduction activity of Fe-N₄ site: A density functional theory study. Chinese Journal of Inorganic Chemistry, 2025, 41(4): 695-701. doi: 10.11862/CJIC.20240302
15. [15]
  Shule Liu . Application of SPC/E Water Model in Molecular Dynamics Teaching Experiments. University Chemistry, 2024, 39(4): 338-342. doi: 10.3866/PKU.DXHX202310029
16. [16]
  Chengtian Liang , Boyuan Zheng , Ning Fang . 第38届中国化学奥林匹克(初赛)配位化学试题解析. University Chemistry, 2025, 40(8): 394-400. doi: 10.12461/PKU.DXHX202410054
17. [17]
  Wenke ZHENG , Ce LIU , Wei CHEN , Hongshan KE , Fanlong ZENG , Yibo LEI , Anyang LI , Wenyuan WANG . Synthesis and bonding analysis of low-coordinate Fe and Cr complexes with ultra-bulky silylamino groups. Chinese Journal of Inorganic Chemistry, 2025, 41(7): 1285-1293. doi: 10.11862/CJIC.20250095
18. [18]
  Wen Jiang , Jieli Lin , Zhongshu Li . 低配位含磷官能团的研究进展. University Chemistry, 2025, 40(8): 138-151. doi: 10.12461/PKU.DXHX202409144
19. [19]
  Ying Xiong , Guangao Yu , Lin Wu , Qingwen Liu , Houjin Li , Shuanglian Cai , Zhanxiang Liu , Xingwen Sun , Yuan Zheng , Jie Han , Xin Du , Chengshan Yuan , Qihan Zhang , Jianrong Zhang , Shuyong Zhang . Basic Operations and Specification Suggestions for Determination of Physical Constants of Organic Compounds. University Chemistry, 2025, 40(5): 106-121. doi: 10.12461/PKU.DXHX202503079
20. [20]
  Hua Hou , Baoshan Wang . Course Ideology and Politics Education in Theoretical and Computational Chemistry. University Chemistry, 2024, 39(2): 307-313. doi: 10.3866/PKU.DXHX202309045

Get Citation

PDF

XML

Metrics

PDF Downloads(2)
Abstract views(664)
HTML views(281)

通讯作者: 陈斌, bchen63@163.com

1.
沈阳化工大学材料科学与工程学院沈阳 110142

Address：Zhongguancun North First Street 2,100190 Beijing, PR China Tel: +86-010-82449177-888

DownLoad: Full-Size Img PowerPoint

Return