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Theoretical study on complexes and reactions of boron isotopic exchange separation with fluorinated anisoles as novel donors

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Abstract

Semi-empirical and ab initio density-functional theory (DFT) methods were evaluated for the description of isotope exchange reactions to produce enriched 10B species. We found that DFT calculations using M06-2X/6-311+G(3d,2p) functional and basis sets in combination with the SMD implicit solvation model were able to correctly predict the performance of various anisole-derived donor molecules. We confirmed that fluorination results in greatly increased separation factors, and successfully identified the o- and 2,4-difluorinated anisole as superior donors for chemical exchange distillation. These findings provide the basis for an efficient approach to rapidly screen and design new donor species.

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Acknowledgements

This work was supported by the National Natural Science Foundation of China under Grant [Number 21202116]; Independent Innovation Foundation of Tianjin University under Grant [Number 2016XZC-0071]; and Natural Science Foundation of Tianjin under Grant [Number 16JCYBJC20300].

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Author notes

  1. Fan Zhou and Jingshuang Zhang are contributed equally to this work.

Authors and Affiliations

  1. Department of Pharmaceutical Engineering, School of Chemical Engineering and Technology, Tianjin University, Tianjin, 300350, China

    Fan Zhou, Jingshuang Zhang, Tianyi Fu, Peng Bai & Xianghai Guo

  2. Key Laboratory of Systems Bioengineering (Ministry of Education), Tianjin University, Tianjin, 300072, China

    Fan Zhou, Jingshuang Zhang, Tianyi Fu, Peng Bai & Xianghai Guo

  3. Department of Chemical Engineering and Materials Science, University of Minnesota, 421 Washington Ave S.E., Minneapolis, MN, 55455, USA

    Peng Bai

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  1. Fan Zhou
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  2. Jingshuang Zhang
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  4. Peng Bai
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Correspondence to Peng Bai or Xianghai Guo.

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Zhou, F., Zhang, J., Fu, T. et al. Theoretical study on complexes and reactions of boron isotopic exchange separation with fluorinated anisoles as novel donors. J Radioanal Nucl Chem 316, 587–594 (2018). https://doi.org/10.1007/s10967-018-5824-2

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