Prediction of Stability Constants for Novel Chelates Design in Minor Actinides Partitioning over Lanthanides Using Density Functional Theory Calculation

• Masashi Kaneko

  Japan Atomic Energy Agency, 2-4 Shirakata, Tokai-mura, Ibaraki 315-1195 , Japan

• Yuji Sasaki

  Japan Atomic Energy Agency, 2-4 Shirakata, Tokai-mura, Ibaraki 315-1195 , Japan

• Eriko Wada

  Tokyo Institute of Technology, 2-12-1 Ookayama, Meguro-ku, Tokyo 152-8550 , Japan

• Masahiko Nakase

  Tokyo Institute of Technology, 2-12-1 Ookayama, Meguro-ku, Tokyo 152-8550 , Japan

• Kenji Takeshita

  Tokyo Institute of Technology, 2-12-1 Ookayama, Meguro-ku, Tokyo 152-8550 , Japan

Abstract

Density functional theory calculation is applied to predict the stability constants for Eu3+ and Am3+ complexes in aqueous solution for molecular modelling of novel separation agents for minor actinides over lanthanides. The logarithm of experimental stability constants correlates with calculated complex formation enthalpies with high reproducibility (R2 > 0.98). Prediction of stability constants of novel chelates is demonstrated and indicates a potential availability of the derivatives of diethylenetriaminepentaacetic acid type chelate in acidic condition and enhancement of Am3+ selectivity over Eu3+.

Journal

• Chemistry Letters

  Chemistry Letters 50 (10), 1765-1769, 2021-07-27

  Oxford University Press (OUP)

Keywords

• General Chemistry

Details

• CRID: 1360852581606672256
• NII Article ID: 130008101927
• DOI: 10.1246/cl.210402
• ISSN: 13480715
• ISSN: 03667022
• Web Site: https://academic.oup.com/chemlett/article-pdf/50/10/1765/56301003/cl.210402.pdf
• Data Source:
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  • CiNii Articles
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