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

ISL OpenIR > 青海盐湖研究所知识仓储

	Polyborates in aqueous borate solution: A Raman and DFT theory investigation
	Zhou, Yongquan1,2 ; Fang, Chunhui1 ; Fang, Yan1 ; Zhu, Fayan1,2
	2011-12-01
Source Publication	SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
Volume	83 Issue:1 Pages:82-87
Subtype	Article
Abstract	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.
Keyword	Polyborate Raman Spectrum Aqueous Solution Density Functional Theory Characteristic Frequency Ab Initio
WOS Headings	Science & Technology ; Technology
WOS Keyword	BORIC-ACID ; FT-IR ; SPECTROSCOPIC ANALYSIS ; SODIUM PENTABORATE ; IONS ; EQUILIBRIA ; SHIFTS
Indexed By	SCI
Language	英语
WOS Research Area	Spectroscopy
WOS Subject	Spectroscopy
WOS ID	WOS:000296827600013
Citation statistics
Document Type	期刊论文
Identifier	http://ir.isl.ac.cn/handle/363002/1853
Collection	青海盐湖研究所知识仓储盐湖资源与化学实验室
Affiliation	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
Recommended Citation 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.

Files in This Item:
File Name/Size	DocType	Version	Access	License
1-s2.0-S138614251100（785KB）			开放获取	License	View Application Full Text

File name:	1-s2.0-S1386142511006846-main.pdf
Format:	Adobe PDF

If you have any objections to this item, please fill out the form below and the administrator will contact you as soon as possible.
Content:
Email：	*
Institution:
Verification Code:	Refresh

Any comments and suggestions are welcomed.
Title:	*
Content:
Email：	*
Verification Code:	Refresh

中国科学院青海盐湖研究所机构知识库