三元水溶液体系中氢键作用与分子结构的拉曼光谱研究

doi:10.7503/cjcu20170445

高等学校化学学报 ›› 2018, Vol. 39 ›› Issue (4): 758.doi: 10.7503/cjcu20170445

三元水溶液体系中氢键作用与分子结构的拉曼光谱研究

欧阳顺利¹, 张明哲¹, 张永朝², 胡庆成¹, 魏海燕¹, 吴楠楠²(), 黄保坤³()

1. 内蒙古科技大学内蒙古自治区白云鄂博矿多金属资源综合利用重点实验室, 包头 014010
2. 内蒙古科技大学理学院, 包头 014010
3.淮海工学院电子工程学院, 连云港 222000

收稿日期:2017-07-10 出版日期:2018-04-10 发布日期:2018-03-27
作者简介:联系人简介: 吴楠楠, 女, 博士, 副教授, 主要从事量子化学计算与拉曼光谱方面的研究. E-mail:woshinannan04@imust.cn;黄保坤, 男, 博士, 副教授, 主要从事拉曼光谱方面的研究. E-mail:bkhuang@dicp.ac.cn
基金资助:
国家自然科学基金(批准号: 11364027, 21363013, 11564031)、内蒙古科技大学创新基金(批准号: 2014QNGG09, 2015QDL14)、内蒙古自治区高等学校青年科技英才支持计划项目(批准号: NJYT-17-B10)和内蒙古科技大学仪器研发专项基金(批准号: 2015KYYQ06)资助

Raman Spectroscopic Investigation on the Effect of Hydrogen Bond on Molecular Structure in Ternary Aqueous Solution^†

OUYANG Shunli¹, ZHANG Mingzhe¹, ZHANG Yongzhao², HU Qingcheng¹, WEI Haiyan¹, WU Nannan^2,^*(), HUANG Baokun^3,^*()

1.Key Laboratory of Integrated Exploitation of Bayan Obo Multi-Metallic Resources,Inner Mongolia University of Science and Technology, Baotou 014010, China
2.School of Science, Inner Mongolia University of Science and Technology, Baotou 014010, China
3.Electronic Engineering School, Huaihai Institute of Technology, Lianyungang 222000, China

Received:2017-07-10 Online:2018-04-10 Published:2018-03-27
Contact: WU Nannan,HUANG Baokun E-mail:woshinannan04@imust.cn;bkhuang@dicp.ac.cn
Supported by:
† Supported by the National Natural Science Foundation of China(Nos.1136027, 21363013, 11564031), the Innovation Foundation of Inner Mongolia University of Science and Technology, China(Nos.2014QNGG09, 2015QDLQ14), the Program for Young Talents of Science and Technology in Universities of Inner Mongolia Autonomous Region, China(No.NJYT-17-B10) and the Special Foundation of Instrument Research and Development in Inner Mongolia University of Science and Technology, China(No.2015KYYQ06)

摘要/Abstract

摘要：

采用拉曼光谱研究了水-乙腈-二甲基亚砜三元水溶液体系中氢键作用对分子结构的影响. 结果表明, 在三元水溶液中乙腈 C≡≡N 键的电子云向碳原子发生偏移, 二甲基亚砜中S=O双键的电子云向硫原子发生偏移; 在三元体系中乙腈和二甲基亚砜与水形成氢键时存在明显的竞争关系, 出现乙腈分子和二甲基亚砜分子共用1个水分子形成复合物的情况, 并且随着水含量的增加, 共用水分子的情况逐渐消失.

关键词: 水-乙腈-二甲基亚砜三元体系, 水溶液, 氢键, 拉曼光谱

Abstract:

The effect of hydrogen bond on the molecular structure in water-acetonitrile-dimethyl sulfoxide ternary system was investigated by Raman spectroscopy. The molecular interactions in water-acetonitrile-dimethyl sulfoxide ternary system, with different molar ratios were investigated by Raman spectroscopy. The results show that the electron cloud of the C≡≡N bond get closer to carbon atom, while the electron cloud of the S＝O bond get closer to sulfur atom in ternary mixture. In addition, there exists an obviously competitive relationship between acetonitrile and DMSO when they form hydrogen bond with water in this ternary system, and there exists the situation in which acetonitrile molecule and DMSO molecule share one water molecule to form the compounds. With increasing the proportion of water, this situation gradually disappears. The research provides experimental basis for enriching the hydrogen bonding theory in ternary aqueous solution system.

Key words: Water-acetonitrile-dimethyl sulfoxide ternary system, Aqueous solution, Hydrogen bond, Raman spectroscopy

中图分类号:

O641

TrendMD:

欧阳顺利, 张明哲, 张永朝, 胡庆成, 魏海燕, 吴楠楠, 黄保坤. 三元水溶液体系中氢键作用与分子结构的拉曼光谱研究. 高等学校化学学报, 2018, 39(4): 758.

OUYANG Shunli, ZHANG Mingzhe, ZHANG Yongzhao, HU Qingcheng, WEI Haiyan, WU Nannan, HUANG Baokun. Raman Spectroscopic Investigation on the Effect of Hydrogen Bond on Molecular Structure in Ternary Aqueous Solution^†. Chem. J. Chinese Universities, 2018, 39(4): 758.

图/表 11

Fig.1 Structure of Raman spectrometer

Table 1 Molar contents of each sample

Sample	n(Water):n(acetonitrile): n(DMSO)	Sample	n(Water):n(acetonitrile): n(DMSO)	Sample	n(Water):n(acetonitrile): n(DMSO)
a	1:0:0	f	0:1:1	k	1.5:1:1
b	0:0:1	g	0.5:1:1	l	1.6:1 :1
c	0:1:0	h	1:1:1	m	1.8:1:1
d	1:1:0	i	1.2:1:1	n	2.0:1:1
e	1:0:1	j	1.4:1:1	o	2.5:1:1

Fig.2 Raman peaks of C≡≡N bond in neat acetonitrile(sample c) and acetonitrile-H2O solution(sample d)

Fig.3 Raman peaks of C≡≡N bond in acetonitrile-DMSO solution(sample f) and neat acetonitrile(sample c)

Fig.4 Raman peaks of S=O bond in neat DMSO(sample b) and DMSO-H2O solution(sample e)

Fig.5 Raman peaks of S=O bond in neat DMSO(sample b) and acetonitrile-DMSO solution(sample f)

Fig.6 Raman peaks of C≡≡N bond in ternary solution(molar ratio 1:1:1, sample h) and neat acetonitrile(sample c)

Fig.7 Ternary complex composed of water, acetonitrile and DMSO

Fig.8 Raman peak of O-H bond in pure water(sample a), DMSO-H2O solution(sample e, 1:1), acetonitrile-H2O solution(sample d, 1:1) and ternary solution(sample h, 1:1:1)

Fig.9 Raman peak of S=O bond in neat DMSO(sample b) and ternary solution(sample h, 1:1:1)

Fig.10 Raman peaks of S=O bond(A) and C≡≡N bond(B) in ternary solutions(X:1:1) with water content(X) from 0.5 to 2.5 and changes of vibration peaks of S=O and C≡≡N bonds with water concentration(C)For samples g-o, X=0.5, 1.0, 1.2, 1.4, 1.5, 1.6, 1.8, 2.0, 2.5, respectively.

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三元水溶液体系中氢键作用与分子结构的拉曼光谱研究

Raman Spectroscopic Investigation on the Effect of Hydrogen Bond on Molecular Structure in Ternary Aqueous Solution^†

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三元水溶液体系中氢键作用与分子结构的拉曼光谱研究

Raman Spectroscopic Investigation on the Effect of Hydrogen Bond on Molecular Structure in Ternary Aqueous Solution†

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Raman Spectroscopic Investigation on the Effect of Hydrogen Bond on Molecular Structure in Ternary Aqueous Solution^†