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

^*Corresponding author for this work

School of Chemistry and Chemical Engineering

CAS - Qinghai Institute of Salt Lakes

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5 Citations (Scopus)

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.

Original language	English
Pages (from-to)	423-429
Number of pages	7
Journal	Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
Volume	213
DOIs	https://doi.org/10.1016/j.saa.2019.01.026
Publication status	Published - 15 Apr 2019

Keywords

Ab initio method
Lithium metaborate
Raman spectroscopy
Triple ion pair

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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",

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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, vol. 213, pp. 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 et al.
In: Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy, Vol. 213, 15.04.2019, p. 423-429.

Research output: Contribution to journal › Article › peer-review

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

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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 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. 2019 Apr 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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Keywords

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