Raman and ab initio analyses of ion pairs in concentrated K[B(OH)(4)] droplets

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	Raman and ab initio analyses of ion pairs in concentrated K[B(OH)(4)] droplets
	Zhu, Fayan; Zhang, Wenqian; Liu, Hongyan; Zhou, Yongquan; Wang, Xiufang; Fang, Chunhui
第一作者	Zhu, Fayan
	2020-04-05
发表期刊	SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
ISSN	1386-1425
卷号	230
摘要	In this study, microscopic Raman spectroscopy and Ab initio quantum chemical calculation were used to determine the structural details of ion pairs and their transformation in concentrated K[B(OH)(4)] droplets. The Raman experiment shows that the v(sym)-B(OH)(4)(-) undergoes a downward shift with the decrease of WSR. The contact ion pairs (GPs) change to solvent shared ion pairs when the molar water-to-solute ratio (WSR) is bigger than 6; CIPs are the dominant species when 1.33 < WSR < 6, where K+ bonds to [B(OH)(4)(-)] in bidentate form (CIP-II); the CIPs quickly dehydrate and associate to triple ion pairs (TIPS) when WSR < 5. Raman experiment and ab initio quantum chemical calculation show that TIPs are mainly present in anionic type such as {[B(OH)(4)(-)] K+[B(OH)(4)(-)]K+[B(OH)(4)(-)](H2O)(n)}, where K+ bonds to two [B(OH)(4)(-)] in bidentate or/and tridentate form (TIP-a-II or/and TIP-a-III). When WSR <133, most TIPs convert to complex clusters such as chain-like structure. The remaining TIPs associate to six-membered ring structure [B(OH)(4)(-)] and the relative content increases from 0 to 20% when the WSR ranges from 133 to 0.55. (C) 2020 Published by Elsevier B.V.
文献类型	期刊论文
条目标识符	http://ir.isl.ac.cn/handle/363002/33994
专题	盐湖资源与化学实验室中国科学院青海盐湖研究所支撑部门
推荐引用方式 GB/T 7714	Zhu, Fayan,Zhang, Wenqian,Liu, Hongyan,et al. Raman and ab initio analyses of ion pairs in concentrated K[B(OH)(4)] droplets[J]. SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY,2020,230.
APA	Zhu, Fayan,Zhang, Wenqian,Liu, Hongyan,Zhou, Yongquan,Wang, Xiufang,&Fang, Chunhui.(2020).Raman and ab initio analyses of ion pairs in concentrated K[B(OH)(4)] droplets.SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY,230.
MLA	Zhu, Fayan,et al."Raman and ab initio analyses of ion pairs in concentrated K[B(OH)(4)] droplets".SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY 230(2020).

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