Polyborates in aqueous borate solution: A Raman and DFT theoryinvestigation

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	Polyborates in aqueous borate solution: A Raman and DFT theoryinvestigation
	Zhou, Yongquan; Fang, Chunhui; Fang, Yan; Zhu, Fayan
	2011
发表期刊	SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
ISSN	1386-1425
卷号	83 期号:1 页码:82-87
关键词	Boric-acid Ft-ir Spectroscopic Analysis Sodium Pentaborate Ions Equilibria Shifts
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.
语种	英语
文献类型	期刊论文
条目标识符	http://ir.isl.ac.cn/handle/363002/1846
专题	盐湖资源与化学实验室中国科学院青海盐湖研究所
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 theoryinvestigation[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 theoryinvestigation.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 theoryinvestigation".SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY 83.1(2011):82-87.

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