X-ray absorption near-edge spectroscopy of antimony complexed with organic molecules: a theoretical interpretation
文献类型：期刊论文
| 作者 | Chen, Haoze; Zhong, Wen ; Jing, Chuanyong
|
| 刊名 | JOURNAL OF ANALYTICAL ATOMIC SPECTROMETRY
 |
| 出版日期 | 2022-07-06 |
| 卷号 | 37期号:7页码:1578-1586 |
| 关键词 | FINE-STRUCTURE SPECTROSCOPY AQUEOUS-SOLUTION SPECTRA THERMOCHEMISTRY APPROXIMATION COORDINATION SPECIATION LIGANDS WATER OXIDE |
| ISSN号 | 0267-9477 |
| 英文摘要 | There are great concerns over the process of antimony complexation with organic ligands because it results in biotoxic compounds that are highly mobile in the environment. Structural resolution and pertinently quantitative analysis of those complexes in a diversified matrix is important, because they are crucial aspects to assess the possible environmental risk. X-ray absorption near-edge spectroscopy (XANES) is a promising method for resolving structure in a complicated matrix because of the wide-ranging sample status, strong structural sensitivity, and conspicuous spectral features. The obvious difference in the intensity of the shoulder peak at the white-line region was identified as one spectroscopic feature observed from two Sb(iii) complexes with ligands of tartaric acid and EDTA. To decipher the structurally dependent XANES features of antimony complexes, time-dependent density functional theory (TD-DFT) was employed to simulate XANES and interpret the transitional nature of the white line. The theoretical XANES reproduced the shoulder feature. This shoulder feature was ascribed to the metal-ligand charge transfer (MLCT) transition from Sb 1s to the unoccupied states of the carbon chains. This transition was not favored due to the long distance between the ligand and metallic center in Sb(iii)-EDTA, leading to a decrease in the shoulder peak. This study increased our understanding of XANES as a structurally dependent form of spectroscopy and highlighted the importance of the shoulder feature of the white line in XANES analysis. |
| 源URL | [https://ir.rcees.ac.cn/handle/311016/47644]  |
| 专题 | 生态环境研究中心_环境化学与生态毒理学国家重点实验室 |
| 通讯作者 | Jing, Chuanyong |
| 作者单位 | 1.Chinese Acad Sci, Res Ctr Ecoenvironm Sci, State Key Lab Environm Chem & Ecotoxicol, Beijing 100085, Peoples R China 2.Univ Chinese Acad Sci, Beijing 100049, Peoples R China |
| 推荐引用方式 GB/T 7714 | Chen, Haoze,Zhong, Wen,Jing, Chuanyong. X-ray absorption near-edge spectroscopy of antimony complexed with organic molecules: a theoretical interpretation[J]. JOURNAL OF ANALYTICAL ATOMIC SPECTROMETRY,2022,37(7):1578-1586. |
| APA | Chen, Haoze,Zhong, Wen,&Jing, Chuanyong.(2022).X-ray absorption near-edge spectroscopy of antimony complexed with organic molecules: a theoretical interpretation.JOURNAL OF ANALYTICAL ATOMIC SPECTROMETRY,37(7),1578-1586. |
| MLA | Chen, Haoze,et al."X-ray absorption near-edge spectroscopy of antimony complexed with organic molecules: a theoretical interpretation".JOURNAL OF ANALYTICAL ATOMIC SPECTROMETRY 37.7(2022):1578-1586. |
入库方式： OAI收割
来源：生态环境研究中心
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