• 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>Bulletin of the National Research Centre >Computational Study of Hexahydrated Divalent Cadmium, Iron and Zinc Ions
【24h】

Computational Study of Hexahydrated Divalent Cadmium, Iron and Zinc Ions

机译：六水合镉，铁和锌离子的计算研究

获取原文
获取原文并翻译 | 示例
       
页面导航
  • 摘要
  • 著录项
  • 相似文献
  • 相关主题

摘要

The effect of hydration on three heavy metals was studied. Cadmium, iron and zinc were hydrated and optimized then the vibrational spectra were calculated at B3LYP/LANL1DZ level of theory. Each divalent metal ion showed octahedral arrangement with planarly co-ordinated water ligand. Each hexahydrated divalent metal is stable and has global minimum in accordance with T_h symmetry. The structure of each model can be represented as [Cd.6(H_2O)]~(++), [Fe.6(H_2O)]~(++) and [Zn.6(H_2O)]~(++), respectively. The spectra of each hexahydrated metal have 51 frequency bands distributed among 15 metal-oxygen, oxygen-metal-oxygen bands and the remaining frequencies were corresponding to both HOH and OH bands. The interaction between carboxylic acid and hexahydrated metal ion is studied. The obtained models indicate that, the acid is adsorbed onto the hexahydrated metal ion dimer.
机译：研究了水合对三种重金属的影响。将镉，铁和锌进行水合和优化，然后在B3LYP / LANL1DZ理论水平上计算振动光谱。每个二价金属离子均显示出具有平面配位水配体的八面体排列。每种六水合二价金属都是稳定的，并且根据T_h对称性具有全局最小值。每个模型的结构可以表示为[Cd.6（H_2O）]〜（++），[Fe.6（H_2O）]〜（++）和[Zn.6（H_2O）]〜（++） ， 分别。每种六水合金属的光谱具有分布在15个金属-氧，氧-金属-氧带中的51个频段，其余频率分别对应于HOH和OH频段。研究了羧酸与六水合金属离子之间的相互作用。所得模型表明，酸被吸附到六水合金属离子二聚体上。

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