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

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

Research output: Contribution to journalArticlepeer-review

1 Scopus citations

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.

Original languageEnglish (US)
Pages (from-to)587-594
Number of pages8
JournalJournal of Radioanalytical and Nuclear Chemistry
Volume316
Issue number2
DOIs
StatePublished - May 1 2018

Bibliographical note

Funding Information:
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].

Publisher Copyright:
© 2018, Akadémiai Kiadó, Budapest, Hungary.

Copyright:
Copyright 2018 Elsevier B.V., All rights reserved.

Keywords

  • Boron isotopes
  • Chemical exchange distillation
  • Computational chemistry
  • Separation

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