期刊
CHEMICAL PHYSICS LETTERS
卷 768, 期 -, 页码 -出版社
ELSEVIER
DOI: 10.1016/j.cplett.2021.138398
关键词
Metal ion affinity; Ligand exchange model; Energy decomposition analysis; Natural bond orbital analysis; Information-theoretic approach in density; functional reactivity theory
资金
- Program for Scientific Research Innovation Team in Colleges and Universities of Shandong Province
- Jinan Science and Technology Bureau [2019GXRC021]
- National Natural Science Foundation [21421002, 21672242, 21971252, 21991122]
- Key Research Program of Frontier Sciences (CAS) [QYZDJSSWSLH049]
- Youth Innovation Promotion Association CAS [2019256]
- Fujian Institute of Innovation, Chinese Academy of Sciences [FJCXY18040102]
This study quantitatively described the affinity of fourteen metal ions and two representative ligands using density functional theory, and explored different methods to understand the evolution of affinity.
Affinity, which is the essential attribute of metal ions, is very important to their physical and chemical properties. To make quantitative description and deep understanding on the affinity, fourteen metal ions were considered, and two representative ligands (H2O and NH3) were selected. Five types of energy of five models have been calculated using the density functional theory. Then, the results have been applied to quantify the affinity and describe its evolution in the ligand exchange process. Three aspects, energy decomposition analysis, natural bond orbital analysis, and information-theoretic approach in density functional reactivity theory, have been considered to understand the affinity.
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