• 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Chemical Exchange Reaction of Glycinatocopper(II) Complex in Water:A Theoretical Study
【24h】

Chemical Exchange Reaction of Glycinatocopper(II) Complex in Water:A Theoretical Study

机译：甘氨酸铜（II）络合物在水中的化学交换反应：理论研究

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 axial water exchange on glycinatocopper(II) complexes was theoretically investigated by using density functional theory (DFT) calculations.Glycinatocopper(II) complexes are well-known by the diffusion controlled exchange of axial ligands.Calculations using explicitly coordinating water molecules and solvent models showed that bis-glycinatocopper(II) complexes have a four-coordinate planar structure,in which waters are excluded from the axial positions of Cu(II) due to the Jahn-Teller effect.This may be because coordinating axial waters induce the discrepancy in the most stable ligand field splittings of inner 3d and outer 4d orbitals of the Cu(II) cation.To estimate the reactivity of the axial water exchange,we calculated the rate constant by calculating Gibbs free energies for the activation.As a result,we obtained the rate constant as k=3.61 x 10~(10) s~(-1) in aqueous solution at T=298.15 K.This rate constant is slightly larger than that of the diffusion controlled exchange of axial waters,which is experimentally observed in the order of 10~9 s~(-1).Finally,we determined the structures of tris-glycinatocopper(II) complexes.It was consequently found that the third glycine is coordinated to Cu with the amino groups as experimentally observed.
机译：使用密度泛函理论（DFT）计算理论研究了糖基铜（II）配合物的轴向水交换。甘氨酸铜（II）配合物通过轴向配体的扩散控制交换而闻名。使用明确协调的水分子和溶剂模型进行计算结果表明，bis-glycinatocopper（II）配合物具有四坐标平面结构，由于Jahn-Teller效应，水从Cu（II）的轴向位置被排除在外，这可能是因为配位轴向水导致了C. Cu（II）阳离子的内部3d和外部4d轨道最稳定的配体场分裂。为了估算轴向水交换的反应性，我们通过计算激活的吉布斯自由能来计算速率常数。在T = 298.15 K时在水溶液中获得的速率常数为k = 3.61 x 10〜（10）s〜（-1），该速率常数略大于a的扩散控制交换的速率常数实验中观察到了10〜9 s〜（-1）的顺序。最后，我们确定了tris-glycinatocopper（II）配合物的结构。结果发现，第三甘氨酸与Cu配位。如实验观察到的氨基。

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