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NaBO_2团簇水溶性的量子化学理论研究 被引量：1

Theoretical Calculation of Microscopic Solvation of NaBO_2 in Water
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摘要 利用量子化学计算研究了类盐团簇NaBO2的水溶性,具体研究对象为NaBO2(H2O)n(n=0-4)这5个团簇.结果表明,NaBO2在溶解过程中表现出与碱金属盐溶解相似的性质.刚开始结合了1个和2个水分子时,NaBO2以紧密离子对(CIP)构型存在于含水团簇中,当水分子数目增加到3个与4个时,NaBO2会以溶剂隔离的离子对(SSIP)和CIP这两种构型存在于含水团簇中.整个过程可以看成是NaBO2溶解的一个初级阶段,随着水分子数目的进一步增多,最终NaBO2将和碱金属盐一样只以SSIP类型的结构存在. The microscopic solvation of NaBOa in water was investigated by conducting an ab initio study on NaBO2-（HaO）n（n= 0- 4） clusters. The study showed that the water molecules mainly interact with the BO2- unit in NaBO2- （H20）1 and NaBO2- （H20）2 clusters to form Na - BOa- （H20）n type of structures, while in NaBOa-（H20）3 and NaBO2- （H20）4 clusters, the water molecules can interact strongly With the Na atom. Therefore, the Na- BOa- （H20）n and Na（H20）n＇＂BOa- types of structures coexist. That can be seen as an initial step of the transition from contact ion pair （CIP） structure to solvent-separated ion pair （SSIP） structure for the dissolution of NaBOz.
作者 冯源
机构地区 合肥师范学院电子信息工程学院
出处 《安徽师范大学学报（自然科学版）》 CAS 北大核心 2013年第4期341-343,346,共4页 Journal of Anhui Normal University(Natural Science)
基金 国家自然科学基金青年科学基金项目(21201052)
关键词 水溶性 NaBO2(H2O)n microscopic solvation NaBO2 （ H2O）2 ）
分类号 O643.1 [理学—物理化学]
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参考文献8

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同被引文献12

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安徽师范大学学报（自然科学版）
2013年 第4期

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