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首页> 外文期刊>ACS Sustainable Chemistry & Engineering >ESP–ALIE Analysis as a Theoretical Tool for Identifying the Coordination Atoms of Possible Multisite Extractants: Validation and Prediction
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ESP–ALIE Analysis as a Theoretical Tool for Identifying the Coordination Atoms of Possible Multisite Extractants: Validation and Prediction

机译：ESP-Alie分析作为识别可能的多路萃取剂的协调原子的理论工具：验证和预测

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摘要

In the sense of green chemistry and green engineering, it is of great significance to obtain a simple and practicable quantum chemistry approach for extractant prescreening toward platinum group metals (PGMs). In this work, we assessed the performances of five functionals (B3LYP, CAM-B3LYP, M06, M06-2X, and ωB97X-D) and two solvation models (the SMD and SMD-GIL models) for identifying the coordination atoms of possible multisite extractants by ESP–ALIE analysis (i.e., a combination of electrostatic potential analysis and average local ionization energy analysis). First, for the test sets consisting of two neutral extractants and two ionic liquid extractants in ionic liquid solvents for Pd(II) extraction, the reliability of ESP–ALIE analysis for complexation site identification was validated by the crystal evidences. Subsequently, to provide data for the predictive ability of ESP–ALIE analysis, variable influence factors (e.g., extractant concentration, HCl concentration, and Cl~(–) concentration) and mechanism on the Pt(IV) extraction with a neutral extractant in ionic liquid diluents were explored. The extracted complex Pt(BMImT)_(2)Cl_(4), whose single-crystal data were first reported herein, validated the theoretical forecast from the ESP–ALIE point of view. Overall, ESP–ALIE analysis is a promising quantum chemistry tool for identifying the coordination atoms of possible multisite extractants toward PGMs.
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  • 来源
  • 作者

    Qi Wang; Ning Wang; Wenhui Liu; Yan Yan; Hongmei Su; Min Wang; Guanju Zhang; Yanzhao Yang;

  • 作者单位

    Key Laboratory for Special Functional Aggregate Materials of Education Ministry School of Chemistry and Chemical Engineering Shandong University;

    Key Laboratory for Special Functional Aggregate Materials of Education Ministry School of Chemistry and Chemical Engineering Shandong University;

    Key Laboratory for Special Functional Aggregate Materials of Education Ministry School of Chemistry and Chemical Engineering Shandong University;

    Key Laboratory for Special Functional Aggregate Materials of Education Ministry School of Chemistry and Chemical Engineering Shandong University;

    Key Laboratory for Special Functional Aggregate Materials of Education Ministry School of Chemistry and Chemical Engineering Shandong University;

    Key Laboratory for Special Functional Aggregate Materials of Education Ministry School of Chemistry and Chemical Engineering Shandong University;

    Key Laboratory for Special Functional Aggregate Materials of Education Ministry School of Chemistry and Chemical Engineering Shandong University;

    Key Laboratory for Special Functional Aggregate Materials of Education Ministry School of Chemistry and Chemical Engineering Shandong University;

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  • 原文格式 PDF
  • 正文语种 eng
  • 中图分类 化学工业;
  • 关键词

    quantum chemistry; ionic liquids; solvent extraction; X-ray diffraction; platinum group metals;

    机译：量子化学;离子液体;溶剂萃取;X射线衍射;铂族金属;

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