全部 标题 作者
关键词 摘要

OALib Journal期刊
ISSN: 2333-9721
费用:99美元

查看量下载量

相关文章

更多...
同位素  2011 

离子交换色谱中硼同位素交换反应平衡常数的理论预测

, PP. 107-112

Keywords: 离子交换色谱,硼同位素,平衡常数

Full-Text   Cite this paper   Add to My Lib

Abstract:

外部溶液相中B(OH)3与离子交换树脂相中B(OH)4-、B3O3(OH)52-、B3O3(OH)4-之间所发生的同位素交换反应的平衡常数K是离子交换色谱法分离硼同位素研究中的基本参数之一,但难以用实验手段精确测定。本研究利用密度泛函理论(DFT)在B3LYP/6—31G理论水平上计算了气态下B(OH)3、B(OH)4-等的振动频率,用计算得到的频率,基于Urey模型求得B(OH)3、B(OH)4-、B3O3(OH)52-、B3O3(OH)4-的简约配分函数比(RPFR),进而得到同位素交换反应平衡常数。结果表明,B(OH)3和B(OH)4-间的同位素效应显著,其平衡常数K在25℃时为1.0257,B(OH)3与B3O3(OH)52-和B3O3(OH)4-反应的平衡常数较小,分别约为1.0172和1.0084。

References

[1]  蒋少涌. 硼同位素及其地质应用研究[J].高校地质学报,2000,6(1):1-16.
[2]  白鹏,郭宏杰,李晓峰,等. 离子交换色谱法分离硼同位素的研究进展[J].化工进展,2007,26(2):190-193.
[3]  Kakihana H, Kotaka M, Satoh S, et a1. Fundamental studies on the ionexchange separation of boron isotopes[J].Bull Chem Soc Jpn,1977, 50(1): 158-163.
[4]  Oi T, Kato J, Ossaka T, et al. Boron isotopes fraction accompanying boron mineral formation from aqueous boric acidsodium hydroxide solutions at 25 ℃[J]. Geochem J, 1991, 25: 377-385.
[5]  Sonoda A, Makita Y, Ooi K, et al. PH-dependence of the fraction of boron isotopes with N-Methyl-D-Glucamine resin in aqueous solution systems[J]. Bull Chem Soc Jpn, 2000, 73: 1 131-1 133.
[6]  Oi T. Calculation of reduced partition function ratios of monomeric and dimeric boric acids and borates by the ab initio molecular orbital theory[J]. Nucl Sci Technol, 2000, 37: 166-172.
[7]  Rustad JR, Bylaska EJ, Jackson VE, et al. Calculation of boron-isotope fractionation beween B(OH)3(aq) and B(OH)4-(aq) [J]. Geochimica et Cosmochimica Acta, 2010, 74: 2 843-2 850.
[8]  Klochko Kateryna, Kaufman AJ, Yao Weng Sheng, et al. Experimental measurement of boron isotope fractionation in seawater[J]. Earth and Planetary Science Letters, 2006, 248: 276-285. 
[9]  Byrne RH, Yao Wensheng, Klochko Kateryna, et al. Experimental evaluation of the isotopic exchange equilibrium 10B(OH)3+11B(OH)4-=11B(OH)3+10B(OH)4- in aqueous solution[J]. Deep-Sea Research: PartⅠ, 2006, 53: 684-688. 
[10]  Ono Y, Fujii Y, Ishida T. A density functional theory study applied for carbon and oxygen isotope effects in the system Ni(CO)4/CO[J]. Chemical Physics Letters, 2004, 390: 421-426.
[11]  Bigeleisen J, Mayer MG. Calculation of equilibrium constants for isotopic exchange reactions[J]. Chem Phys, 1947, 15: 261-267.
[12]  Peak D, Luther GW, Sparks DL. ATR-FTIR spectroscopic studies of boric acid adsorption on hydrous ferric oxide[J]. Geochim Cosmochim Acta, 2003, 67: 2 551-2 560.
[13]  Liu Yun, Tossell JA. Ab initio molecular orbital calculations for boron isotope fractionations on boric acids and borates[J]. Geochimica et Cosmochimica Acta, 2005, 69(16): 3 995-4 006.
[14]  Muetterties E. The chemistry of boron and its compounds[M]. New York: John Wiley and Sons Inc, 1967.
[15]  Zeebe RE. Stable boronisotope fractionation between dissolved B(OH)3 and B(OH)4-[J]. Geochim Cosmochim Acta, 2005, 69: 2 753-2 766.

Full-Text

Contact Us

service@oalib.com

QQ:3279437679

WhatsApp +8615387084133