Polyborates in aqueous borate solution: A Raman and DFT theory investigation

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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
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盐湖资源与化学实验室
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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