| M+AsF6-(M=Li,Na,K,Rb和Cs)离子对的结构和振动光谱 |
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| 引用本文： | 轩小朋,王键吉,赵培正. M+AsF6-(M=Li,Na,K,Rb和Cs)离子对的结构和振动光谱[J]. 光谱学与光谱分析, 2008, 28(12). DOI: 10.3964/j.issn.1000-0593(2008)12-2890-05 |
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| 作者姓名： | 轩小朋 王键吉 赵培正 |
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| 作者单位： | 河南师范大学化学与环境科学学院,河南,新乡,453007;河南师范大学化学与环境科学学院,河南,新乡,453007;河南师范大学化学与环境科学学院,河南,新乡,453007 |
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| 基金项目： | 国家自然科学基金，河南省杰出青年科学基金，河南省高等学校青年骨干教师资助计划 |
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| 摘 要： | 利用abinitio计算方法研究了AsF6-阴离子和M AsF6-(M =Li ,Na ,K ,Rb 和Cs )直接接触离子对的结构和光谱行为。结果表明,具有C3V结构三齿相互作用的M AsF6-最稳定,二齿配位的结构只有在特定条件下才可能稳定存在。当形成离子对后,阳离子与AsF6-的相互作用将改变AsF6-的结构,这其中Li 的影响最大。另外,AsF6-光谱的变化可用来指认溶液中离子的缔合和离子对的种类。
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| 关 键 词： | 直接接触离子对 六氟砷酸盐 振动光谱 从头计算 |
Theoretical Study on Structure and Vibrational Spectra of M+AsF6-(M=Li, Na, K, Rb and Cs) Contact Ion Pairs |
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| XUAN Xiao-peng,WANG Jian-ji,ZHAO Pei-zheng. Theoretical Study on Structure and Vibrational Spectra of M+AsF6-(M=Li, Na, K, Rb and Cs) Contact Ion Pairs[J]. Spectroscopy and Spectral Analysis, 2008, 28(12). DOI: 10.3964/j.issn.1000-0593(2008)12-2890-05 |
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| Authors: | XUAN Xiao-peng WANG Jian-ji ZHAO Pei-zheng |
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| Abstract: | The present paper reports the possible geometries and vibrational spectra of AsF-6 anion and M AsF-6(M =Li ,Na ,K ,Rb and Cs ) contact ion pairs.It was shown that the tridentate C3V structure of M AsF-6 was preferred over the monodentate and bidentate geometry.In the tridentate structure,the symmetry of AsF-6 in the coordination is lowered because of the presence of M ,and its structural parameters and vibrational modes largely differ from its original octahedral structure.The effect of Li on the structure of AsF-6 was greater due to its larger charge/radius ratio.The calculated bands for AsF-6 in M AsF-6,located in the range of 600-800 cm-1,could be used to fingerprint what kind of ion pair was present in solutions. |
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| Keywords: | Contact ion pair Hexafluoroarsenate Vibrational spectra ab initio calculation |
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