...
首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Stabilization of a Cl~??Cl~? Anion Pair in the Gas Phase: Ab Initio Microsolvation Study
【24h】

Stabilization of a Cl~??Cl~? Anion Pair in the Gas Phase: Ab Initio Microsolvation Study

机译:Cl〜?? Cl〜?的稳定化气相中的阴离子对:从头算微溶剂化研究

获取原文
获取原文并翻译 | 示例
           

摘要

Despite the confirmation of Cl~??Cl~? association in aqueous solution and crystalline state, there have been no reports about the existence of stable dichloride anion pair in the gas phase. In the current work we performed a systematic ab initio study of microsolvation of dichloride anion pair. The stepwise solvation mechanism observed for free gaseous [Cl_2(H_2O)_n]~(2?) (n = 2?10) clusters was found to be quite interesting. The lowest structure for dichloride hexahydrate closely resembles cubic water octamer W8 in which two water molecules in the corners of the cube are substituted by two chloride anions. We have also shown that Cl~??Cl~? pair may be completely stabilized by about 36 water molecules in the gas phase. Stabilization of the pair leads to the formation of cyclic H_2O structures that bridge the Cl~? ions. It has been predicted that the large clusters of [Cl_2(H_2O)_(36)]~(2?) and [Cl_2(H_2O)_(40)]~(2?) may exhibit properties analogous to bulk aqueous solutions, therefore they could become good molecular models for understanding complicated processes of solvation of Cl~? in the bulk.
机译:尽管证实了Cl〜?? Cl〜?在水溶液和结晶状态下缔合时,没有关于在气相中存在稳定的二氯化物阴离子对的报道。在当前的工作中,我们进行了从头开始研究二氯化物阴离子对微溶剂化的研究。发现对游离气态[Cl_2(H_2O)_n]〜(2?)(n = 2?10)团簇观察到的逐步溶剂化机制非常有趣。六水合二氯化物的最低结构与立方水八聚体W8非常相似,其中立方角中的两个水分子被两个氯离子取代。我们还证明了Cl〜?? Cl〜?气相中约有36个水分子可以完全稳定一对。该对的稳定导致形成桥接Cl-的环状H_2O结构。离子。据预测,[Cl_2(H_2O)_(36)]〜(2?)和[Cl_2(H_2O)_(40)]〜(2?)的大簇可能表现出类似于本体水溶液的性质,因此它们可以成为理解Cl〜?的复杂溶剂化过程的良好分子模型。散装。

著录项

相似文献

  • 外文文献
  • 中文文献
  • 专利
获取原文

客服邮箱:kefu@zhangqiaokeyan.com

京公网安备:11010802029741号 ICP备案号:京ICP备15016152号-6 六维联合信息科技 (北京) 有限公司©版权所有
  • 客服微信

  • 服务号