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题名: Polyborates in aqueous borate solution: A Raman and DFT theoryinvestigation
作者: 周永全 ;  房春晖 ;  房艳 ;  Zhu, Fayan
刊名: SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
出版日期: 2011
卷号: 83, 期号:1, 页码:82-87
关键词: BORIC-ACID ;  FT-IR ;  SPECTROSCOPIC ANALYSIS ;  SODIUM PENTABORATE ;  IONS ;  EQUILIBRIA ;  SHIFTS
中文摘要: 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.
英文摘要: 英文摘要
收录类别: SCI
语种: 英语
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内容类型: 期刊论文
URI标识: http://ir.isl.ac.cn/handle/363002/1846
Appears in Collections:青海盐湖研究所知识仓储(2014年之前)_期刊论文

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Recommended Citation:
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.
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