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

Fayan Zhu; Hongyan Liu; Wenqian Zhang; Yongquan Zhou; Xiufang Wang; Yunhong Zhang; Chunhui Fang

doi:10.1016/j.saa.2019.01.026

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

Fayan Zhu, Hongyan Liu, Wenqian Zhang, Yongquan Zhou, Xiufang Wang, Yunhong Zhang^*, Chunhui Fang

^*此作品的通讯作者

化学与化工学院

CAS - Qinghai Institute of Salt Lakes

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5 引用（Scopus）

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(H ₂ O) ₄ ⁺ ] and has a different effect on v _sym –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.

源语言	英语
页（从-至）	423-429
页数	7
期刊	Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
卷	213
DOI	https://doi.org/10.1016/j.saa.2019.01.026
出版状态	已出版 - 15 4月 2019

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10.1016/j.saa.2019.01.026

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Zhu, F., Liu, H., Zhang, W., Zhou, Y., Wang, X., Zhang, Y., & Fang, C. (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. https://doi.org/10.1016/j.saa.2019.01.026

@article{20149a53b9f547898a5fa7368ad39fee,

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

abstract = " 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(H 2 O) 4 + ] and has a different effect on v sym –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.",

keywords = "Ab initio method, Lithium metaborate, Raman spectroscopy, Triple ion pair",

author = "Fayan Zhu and Hongyan Liu and Wenqian Zhang and Yongquan Zhou and Xiufang Wang and Yunhong Zhang and Chunhui Fang",

note = "Publisher Copyright: {\textcopyright} 2019 Elsevier B.V.",

year = "2019",

month = apr,

day = "15",

doi = "10.1016/j.saa.2019.01.026",

language = "English",

volume = "213",

pages = "423--429",

journal = "Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy",

issn = "1386-1425",

publisher = "Elsevier B.V.",

}

Zhu, F, Liu, H, Zhang, W, Zhou, Y, Wang, X, Zhang, Y & Fang, C 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, 卷 213, 页码 423-429. https://doi.org/10.1016/j.saa.2019.01.026

Ab-initio investigation on ion–associated species and association process in Li[B(OH) ₄ ] solution . / Zhu, Fayan; Liu, Hongyan; Zhang, Wenqian 等.
在: Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy, 卷 213, 15.04.2019, 页码 423-429.

科研成果: 期刊稿件 › 文章 › 同行评审

TY - JOUR

T1 - Ab-initio investigation on ion–associated species and association process in Li[B(OH) 4 ] solution

AU - Zhu, Fayan

AU - Liu, Hongyan

AU - Zhang, Wenqian

AU - Zhou, Yongquan

AU - Wang, Xiufang

AU - Zhang, Yunhong

AU - Fang, Chunhui

PY - 2019/4/15

Y1 - 2019/4/15

N2 - 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(H 2 O) 4 + ] and has a different effect on v sym –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.

AB - 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(H 2 O) 4 + ] and has a different effect on v sym –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.

KW - Ab initio method

KW - Lithium metaborate

KW - Raman spectroscopy

KW - Triple ion pair

UR - http://www.scopus.com/inward/record.url?scp=85060910991&partnerID=8YFLogxK

U2 - 10.1016/j.saa.2019.01.026

DO - 10.1016/j.saa.2019.01.026

M3 - Article

C2 - 30731254

AN - SCOPUS:85060910991

SN - 1386-1425

VL - 213

SP - 423

EP - 429

JO - Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

JF - Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

ER -

Zhu F, Liu H, Zhang W, Zhou Y, Wang X, Zhang Y 等. Ab-initio investigation on ion–associated species and association process in Li[B(OH) ₄ ] solution Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy. 2019 4月 15;213:423-429. doi: 10.1016/j.saa.2019.01.026

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

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