DFT Exploration of Metal Ion-Ligand Binding: Toward Rational Design of Chelating Agent in Semiconductor Manufacturing.

ABSTRACT: Chelating agents are commonly employed in microelectronic processes to prevent metal ion contamination. The ligand fragments of a chelating agent largely determine its binding strength to metal ions. Identification of ligands with suitable characteristics will facilitate the design of chelating agents to enhance the capture and removal of metal ions from the substrate in microelectronic processes. This study employed quantum chemical calculations to simulate the binding process between eleven ligands and the hydrated forms of Ni²⁺, Cu²⁺, Al³⁺, and Fe³⁺ ions. The binding strength between the metal ions and ligands was quantified using binding energy and binding enthalpy. Additionally, we explored the binding interaction mechanisms and explained th

SUBMITTER: Wang W 

PROVIDER: S-EPMC10819218 | biostudies-literature | 2024 Jan

REPOSITORIES: biostudies-literature