Theoretical study on complexes and reactions of boron isotopic exchange separation with fluorinated anisoles as novel donors
- 144 Downloads
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.
KeywordsBoron isotopes Separation Chemical exchange distillation Computational chemistry
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].
- 11.Buchanov V, Kazaryan M, Kalugin M, Prokhorov A (2001) The possibilities of producing 10B boron isotopes with the method of selective photoionization. Laser Phys 11:1332–1335Google Scholar
- 14.Liguo H, Weijiang Z, Jingyang Y (2006) The enrichment technology for the separation and production of boron isotopes. J Isot 19:48–52Google Scholar
- 17.Jancsó G (1977) Interpretation of the vapor pressure isotope effect of BF3. Isot Environ Health Stud 13:118–120Google Scholar
- 20.Jiang L, Han L, Zhang W, Zhang L (2007) Decomposition reaction in separation of boron isotopes by chemical exchange reaction and distillation. Chem Eng. (China) 35:26–29Google Scholar
- 36.Stewart J (2012) Mopac2012. Stewart computational chemistry, Colorado springsGoogle Scholar
- 37.Rozanska X, Stewart J, Ungerer P, Leblanc B, Freeman C, Saxe P, Wimmer E (2014) High-throughput calculations of molecular properties in the MedeA environment: accuracy of PM7 in predicting vibrational frequencies, ideal gas entropies, heat capacities, and Gibbs free energies of organic molecules. J Chem Eng Data 59:3136–3143CrossRefGoogle Scholar
- 38.Frisch M, Trucks G, Schlegel HB, Scuseria G, Robb M, Cheeseman J, Scalmani G, Barone V, Mennucci B, Ge Petersson (2009) Gaussian 09. Gaussian, Inc., WallingfordGoogle Scholar
- 39.Zhao Y, Truhlar D (2008) The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals. Theor Chem Acc 120:215–241CrossRefGoogle Scholar
- 49.Calculation of the HETP at total reflux: generalization of the Fenske equation. http://www.koch-glitsch.com/document%20library/aiche_f01_04_calculation_of_the_hetp_at_total_reflux.pdf. Accessed 17 Mar 2018