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Raman spectroscopy and ab initio quantum chemical calculations of ion association behavior in calcium nitrate solution
Zhu, Fayan1; Zhou, Hongxia2; Wang, Xiufang1; Zhou, Yongquan1; Liu, Hongyan1; Fang, Chunhui1; Fang, Yan1
2018-05-01
发表期刊JOURNAL OF RAMAN SPECTROSCOPY
卷号49期号:5页码:852-861
文章类型Article
摘要In this work, microscopic Raman spectroscopy and component analysis were used to study a calcium nitrate solution with molar water-to-salt ratio (WSR) values of 4-320. The results showed that the symmetrical stretching vibration wavenumber of the nitrate ion (v(1)-NO3-) in the solution blue shifted from 1,048 to 1,053cm(-1), and the full width at half maximum increased from 9.7 to 11cm(-1) when the WSR was reduced from 320 to 4. The component analysis of v(1)-NO3- showed that the first concentration region was for WSR16.3. In this region, solvent-shared ion pairs (SIPs) were the main species, and contact ion pairs (CIPs) and free-hydrated ions were the secondary species. For 8.4WSR<16.3, the main species were CIPs; the amount of complex structures in this region increased rapidly, whereas the amount of SIPs decreased rapidly. For WSR<8.4, the main species were the complex structures, and the amount of CIPs and SIPs dropped rapidly. Ab initio quantum chemical calculations showed that the SIPs in the first concentration range were composed of 2 hexahydrate calcium ions and 1 nitrate ion that formed a shared ion pair, SIP-SIP. The calcium ions were directly bonded with water molecules, and the nitrate ions formed hydrogen bonds with the water molecules. In the second concentration region, the CIPs were each formed by 2 hydrated calcium ions and 1 nitrate ion via monodentate or bidentate coordination with a CIP-CIP structure. When the WSR was further reduced, a large number of the complex structures such as Comp5 and Comp6 formed in the solution, which were the complex structures [(H2O)(n)Ca2+(NO3-)Ca2+(H2O)(m)] clustered by C5 or C6.
关键词Ab Initio Method Calcium Nitrate Component Analysis Ion Pair Raman Spectroscopy
WOS标题词Science & Technology ; Technology
关键词[WOS]CONDUCTANCE-CONCENTRATION FUNCTION ; FOLGE CHEMISCHER RELAXATION ; AQUEOUS-SOLUTION ; PHOTOELECTRON-SPECTROSCOPY ; VIBRATIONAL ANALYSIS ; MIXED ELECTROLYTES ; CONFOCAL RAMAN ; ANIONS CLO4 ; HYDRATION ; WATER
收录类别SCI
语种英语
WOS研究方向Spectroscopy
WOS类目Spectroscopy
WOS记录号WOS:000434135800009
出版者WILEY
引用统计
文献类型期刊论文
条目标识符http://ir.isl.ac.cn/handle/363002/6697
专题中国科学院青海盐湖研究所
通讯作者Fang, Chunhui
作者单位1.Chinese Acad Sci, Inst Salt Lakes, Lab Salt Resources & Chem, Xining 810008, Qinghai, Peoples R China
2.Qinghai Univ, Mech Engn Coll, Xining 810001, Qinghai, Peoples R China
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GB/T 7714
Zhu, Fayan,Zhou, Hongxia,Wang, Xiufang,et al. Raman spectroscopy and ab initio quantum chemical calculations of ion association behavior in calcium nitrate solution[J]. JOURNAL OF RAMAN SPECTROSCOPY,2018,49(5):852-861.
APA Zhu, Fayan.,Zhou, Hongxia.,Wang, Xiufang.,Zhou, Yongquan.,Liu, Hongyan.,...&Fang, Yan.(2018).Raman spectroscopy and ab initio quantum chemical calculations of ion association behavior in calcium nitrate solution.JOURNAL OF RAMAN SPECTROSCOPY,49(5),852-861.
MLA Zhu, Fayan,et al."Raman spectroscopy and ab initio quantum chemical calculations of ion association behavior in calcium nitrate solution".JOURNAL OF RAMAN SPECTROSCOPY 49.5(2018):852-861.
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