4.6 Article

Evaluating and understanding the affinity of metal ions to water and ammonia using density functional theory calculation

Journal

CHEMICAL PHYSICS LETTERS
Volume 768, Issue -, Pages -

Publisher

ELSEVIER
DOI: 10.1016/j.cplett.2021.138398

Keywords

Metal ion affinity; Ligand exchange model; Energy decomposition analysis; Natural bond orbital analysis; Information-theoretic approach in density; functional reactivity theory

Funding

  1. Program for Scientific Research Innovation Team in Colleges and Universities of Shandong Province
  2. Jinan Science and Technology Bureau [2019GXRC021]
  3. National Natural Science Foundation [21421002, 21672242, 21971252, 21991122]
  4. Key Research Program of Frontier Sciences (CAS) [QYZDJSSWSLH049]
  5. Youth Innovation Promotion Association CAS [2019256]
  6. Fujian Institute of Innovation, Chinese Academy of Sciences [FJCXY18040102]

Ask authors/readers for more resources

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.

Authors

I am an author on this paper
Click your name to claim this paper and add it to your profile.

Reviews

Primary Rating

4.6
Not enough ratings

Secondary Ratings

Novelty
-
Significance
-
Scientific rigor
-
Rate this paper

Recommended

No Data Available
No Data Available