Ab-initio investigation on ion-associated species and association process in Li[B(OH)(4)] solution

doi:10.1016/j.saa.2019.01.026

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	Ab-initio investigation on ion-associated species and association process in Li[B(OH)(4)] solution
	Zhu, Fayan; Liu, Hongyan; Zhang, Wenqian; Zhou, Yongquan; Wang, Xiufang; Zhang, Yunhong; Fang, Chunhui
	2019-04-15
发表期刊	SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
ISSN	1386-1425
卷号	213 页码:423-429
摘要	In this paper, the factors determining the spectroscopic characteristics of v(sym)-B(OH)(4)(-) band including coupling effect, hydrogen bonding effect, and direct contact effect in Li[B(OH)(4)] solutions are investigated by using ab initio calculation. The coupling effect between the liberations of water and [B(OH)(4)(-)] has a larger effect on v(sym)-B(OH)(4)(-) in solvent-shared ion pair (SIP) and monodentate contact ion pair (MCIP), but the smaller effect in bidentate contact ion pair (BCIP). Water molecule tends to hydrate to the middle position between the first sphere of B(OH)(4)(-) and outer-sphere of [Li(H2O)(4)(+)] and has a different effect on vsym-B(OH)(4)(-) in ion pairs. The direct contact effect and polarization effect lead to 19.7 cm(-1) red shift of v(sym)-B(OH)(4)(-) in MCIP, and 0.4 cm(-1) blue shift in BCIP. The association process in Li[B(OH)(4)] solution was also introduced by using Raman spectral evolution of v(sym)-B(OH)(4)(-) in the dehydration process. (V) 2019 Elsevier B.V. All rights reserved.
DOI	10.1016/j.saa.2019.01.026
引用统计
文献类型	期刊论文
条目标识符	http://ir.isl.ac.cn/handle/363002/34094
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	Zhu, Fayan,Liu, Hongyan,Zhang, Wenqian,et al. Ab-initio investigation on ion-associated species and association process in Li[B(OH)(4)] solution[J]. SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY,2019,213:423-429.
APA	Zhu, Fayan.,Liu, Hongyan.,Zhang, Wenqian.,Zhou, Yongquan.,Wang, Xiufang.,...&Fang, Chunhui.(2019).Ab-initio investigation on ion-associated species and association process in Li[B(OH)(4)] solution.SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY,213,423-429.
MLA	Zhu, Fayan,et al."Ab-initio investigation on ion-associated species and association process in Li[B(OH)(4)] solution".SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY 213(2019):423-429.

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