• 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 >Thermochemically Consistent Free Energies of Hydration for Di- and Trivalent Metal Ions
【24h】

Thermochemically Consistent Free Energies of Hydration for Di- and Trivalent Metal Ions

机译：热化学均一致的水合用水离和三价金属离子的能量

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

This paper uses the relationship between the standard half reduction potential, the third ionization potential, and the free energies of hydration (Delta G(hyd)) of M2+ and M3+ ions to calculate new values of Delta G(hyd) for M2+ and M3+ ions. The numbers are "thermochemically consistent"; i.e., all numbers agree with the applied thermochemical cycle. This enables the tabulation of many Delta G(hyd) derived mainly from the data compiled by Marcus, but consistent with Delta G(hyd)(H+) = 1100 kJ/mol and SHE = 4.44 V. The accuracy of the new values of Delta G(hyd)(M3+) is by definition similar to the accuracy of the experimental hydration energy of the Delta G(hyd)(M2+) used for calculation, and vice versa, i.e. the new data have the same accuracy or higher than previously reported. As a result, the literature values for Cr3+ and Au3+, and Pd2+ are substantially revised. The approach also allows the calculation of new Delta G(hyd) for metal ions such as Mn3+, Ti2+, Ag3+, Ni3+, Cu3+, and Au2+ and the theoretically interesting but experimentally inaccessible +2 ions of lanthanides. The new numbers enable a discussion of the previously unreported trend in Delta G(hyd)(M3+) for the 3d metal ions, which relates to the ligand field stabilization energies and effective nuclear charge as for the M2+ ions. The new tabulated values should be accurate with the applied assumptions to within 10 kJ/mol and may be of value for other thermochemical calculations, for interpretation of the aqueous trend chemistry of the metal ions, and as benchmarks for theoretical chemistry.
机译：本文使用标准的半还原电势之间的第三电离电势和水合的自由能（德尔塔G（HYD））M2 +和M3 +的离子对M2 +和M3计算德尔塔G（水合）的新值+离子之间的关系， 。这些数字是“热化学上一致”;即，所有数字都同意应用的热化学循环。这使得许多德尔塔G（水合）的制表主要来源于由Marcus编译的数据，而是符合德尔塔G（水合）（H +）= 1100千焦/摩尔和SHE = 4.44 V.德尔塔的新值的精度G（HED）（M3 +）是根据用于计算的ΔG（HED）（M2 +）的实验水化能量的定义，反之亦然，即新数据具有相同的准确度或高于先前报告的。结果，基本上修订了CR3 +和AU3 +的文献值和PD2 +。该方法还允许新的德尔塔G（HYD）为金属离子，如MN3 +，TI2 +，AG3 +，+的Ni3，CU3 +，和AU2 +和理论上有趣但实验难以接近2根离子的镧系元素的计算。新数字能够讨论3D金属离子的ΔG（HED）（M3 +）中先前未报告的趋势，这与用于M2 +离子的配体场稳定能量和有效的核电荷涉及如此。新的制表值应准确，施加的假设在10 kJ / mol内，可能具有用于其他热化学计算的值，用于解释金属离子的水趋势化学，以及理论化学的基准。

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