Ab-initio investigation on ion-associated species and association process in Li[B(OH)(4)] solution
文献类型：期刊论文
| 作者 | Zhu, Fayan ; Liu, Hongyan; Zhang, Wenqian; Zhou, Yongquan; Wang, Xiufang; Zhang, Yunhong; Fang, Chunhui
|
| 刊名 | SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
 |
| 出版日期 | 2019-04-15 |
| 卷号 | 213页码:423-429 |
| ISSN号 | 1386-1425 |
| DOI | 10.1016/j.saa.2019.01.026 |
| 英文摘要 | 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. |
| 源URL | [http://ir.isl.ac.cn/handle/363002/34094]  |
| 专题 | 青海盐湖研究所_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. |
入库方式： OAI收割
来源：青海盐湖研究所
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