Liu Qiao, Kong Xianghe, Li Qian Ru, Lan Wenbo
School of Chemical Biology and Environmental Engineering, Xiangnan University, Chenzhou, Hunan, China.
School of Chemistry and Chemical Engineering, University of South China, Hengyang, Hunan, China.
PLoS One. 2025 Sep 26;20(9):e0330984. doi: 10.1371/journal.pone.0330984. eCollection 2025.
Given the severe environmental and health risks posed by heavy metal pollutants such as mercury (Hg), cadmium (Cd), lead (Pb), chromium (Cr), and arsenic (As), the development of highly efficient and selective capture materials is critically important.This study explores the molecular structural characteristics of complexes formed by substituting the central palladium atom in nitrogen-heterocyclic carbene complexes with mercury (Hg), cadmium (Cd), lead (Pb), chromium (Cr), and arsenic (As). For all the complexes, the simulated infrared and ultraviolet-visible spectra, Wiberg bond indices, as well as the binding ability of nitrogen-heterocyclic carbene ligands to the central atom were assessed. The results show that the complexes obtained when the central atom is replaced by Hg, Cd, Pb, Cr, or As are stable and display unique spectral features. Significantly, nitrogen-heterocyclic carbene has the strongest binding affinity for Pd. The complexes of chromium substitutes possess relatively high chemical stability. These findings will offer important references for future pollution control and support the specific capture of the five studied heavy metals, and enrichment of Cr using nitrogen-heterocyclic carbene ligands.
鉴于汞（Hg）、镉（Cd）、铅（Pb）、铬（Cr）和砷（As）等重金属污染物对环境和健康造成的严重风险，开发高效、选择性的捕获材料至关重要。本研究探讨了用汞（Hg）、镉（Cd）、铅（Pb）、铬（Cr）和砷（As）取代氮杂环卡宾配合物中的中心钯原子所形成的配合物的分子结构特征。对所有配合物评估了模拟红外和紫外可见光谱、维伯格键指数以及氮杂环卡宾配体与中心原子的结合能力。结果表明，当中心原子被Hg、Cd、Pb、Cr或As取代时得到的配合物是稳定的，并呈现出独特的光谱特征。值得注意的是，氮杂环卡宾对Pd具有最强的结合亲和力。铬取代物的配合物具有相对较高的化学稳定性。这些发现将为未来的污染控制提供重要参考，并支持对所研究的五种重金属的特异性捕获，以及使用氮杂环卡宾配体对Cr的富集。
