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.

Keywords

Boron isotopes Separation Chemical exchange distillation Computational chemistry 
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Notes

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].

Supplementary material

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Supplementary material 1 (DOCX 927 kb)
10967_2018_5824_MOESM2_ESM.docx (14 kb)
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Copyright information

© Akadémiai Kiadó, Budapest, Hungary 2018

Authors and Affiliations

  1. 1.Department of Pharmaceutical Engineering, School of Chemical Engineering and TechnologyTianjin UniversityTianjinChina
  2. 2.Key Laboratory of Systems Bioengineering (Ministry of Education)Tianjin UniversityTianjinChina
  3. 3.Department of Chemical Engineering and Materials ScienceUniversity of MinnesotaMinneapolisUSA

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