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Polyborates in aqueous borate solution: A Raman and DFT theory investigation
Zhou, Yongquan1,2; Fang, Chunhui1; Fang, Yan1; Zhu, Fayan1,2
2011-12-01
发表期刊SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
卷号83期号:1页码:82-87
文章类型Article
摘要The geometries, energies and vibrational frequencies of various polyborates in both gaseous and aqueous phase were calculated at the B3LYP/aug-cc-pVDZ level. The calculated total symmetrical stretching Raman shifts of B(OH)(3), B(OH)(4)(-), B(2)O(OH)(4), B(2)O(OH)(5)(-), B(2)O(OH)(6)(2-), B(3)O(3)(OH)(3), B(3)O(3)(OH)(4)(-), B(3)O(3)(OH)(5)(2-), B(3)O(3)(OH)(6)(3-), B(4)O(5)(OH)(4)(2-) and B(5)O(6)(OH)(4)(-) were assigned to 877.40, 735.33, 785.22, 792.90, 696.79, 587.72, 599.06, 740.16, 705.01, 551.67 and 521.04 cm(-1), respectively. The results can be used as the characteristic frequency for polyborates in aqueous phase at room temperature. At least six types of polyborates B(OH)(3), B(OH)(4)(-), B(3)O(3)(OH)(4)(-), B(3)O(3)(OH)(5)(2-), B(4)O(5)(OH)(4)(2-) and B(5)O(6)(OH)(4)(-), occur in aqueous solutions at ambient temperature. The chemical species distribution and the relevant interaction mechanisms among polyborates in the solutions were also suggested. Crown Copyright (C) 2011 Published by Elsevier B.V. All rights reserved.
关键词Polyborate Raman Spectrum Aqueous Solution Density Functional Theory Characteristic Frequency Ab Initio
WOS标题词Science & Technology ; Technology
关键词[WOS]BORIC-ACID ; FT-IR ; SPECTROSCOPIC ANALYSIS ; SODIUM PENTABORATE ; IONS ; EQUILIBRIA ; SHIFTS
收录类别SCI
语种英语
WOS研究方向Spectroscopy
WOS类目Spectroscopy
WOS记录号WOS:000296827600013
引用统计
被引频次:31[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://ir.isl.ac.cn/handle/363002/1853
专题青海盐湖研究所知识仓储
作者单位1.Chinese Acad Sci, CAS Key Lab Salt Lake Resources & Chem, Qinghai Inst Salt Lakes, Xining 810008, Peoples R China
2.Chinese Acad Sci, Grad Sch, Beijing 100049, Peoples R China
推荐引用方式
GB/T 7714
Zhou, Yongquan,Fang, Chunhui,Fang, Yan,et al. Polyborates in aqueous borate solution: A Raman and DFT theory investigation[J]. SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY,2011,83(1):82-87.
APA Zhou, Yongquan,Fang, Chunhui,Fang, Yan,&Zhu, Fayan.(2011).Polyborates in aqueous borate solution: A Raman and DFT theory investigation.SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY,83(1),82-87.
MLA Zhou, Yongquan,et al."Polyborates in aqueous borate solution: A Raman and DFT theory investigation".SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY 83.1(2011):82-87.
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