在11组金属的d10复合体中选择协调号码
M Angels Carvajal1, Juan J Novoa, Santiago Alvarez
1Centre Especial de Recerca en Química Teòrica, Parc Científic de Barcelona, Av. Baldiri Reixach 10-12, 08028 Barcelona, Spain.
Journal of the American Chemical Society
|February 5, 2004
概括
密度函数计算显示,黄金复合体主要是由于更高的变形能量而形成非协调的结构. 铜和银复合体显示出对三和四协调的偏好,与黄金显著不同.
科学领域:
- 无机化学 无机化学
- 计算化学的计算化学
- 协调化学 协调化学
背景情况:
- 十一组金属 (铜,银,金) 在它们的d(10) 离子中表现出不同的协调行为.
- 了解协调偏好对于预测复杂稳定性和反应性至关重要.
研究的目的:
- 从理论上分析控制第11组金属复合体中二,三,四协调分布的因素.
- 阐明影响铜,白银和黄金复合体协调偏好的能量贡献.
主要方法:
- 在150多个模型复合体中使用密度函数计算.
- 分析的重点是连接体协会反应,考虑相互作用和变形能量.
主要成果:
- 连接体协会能量主要由金属-连接体相互作用和协调球形变形能量决定.
- 黄金复合体表现出明显更高的变形能量,有利于非协调.
- 铜和银复合体表现出较低的变形能量,导致三和四协调的流行.
结论:
- 变形能量是Cu (I),Ag (I) 和Au (I) 复合体之间的协调偏好区分的一个关键因素.
- 理论分析准确地解释了对第11组金属的协调数观察到的实验趋势.
相关概念视频
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CFT focuses on...
To explain the observed behavior of transition metal complexes (such as colors), a model involving electrostatic interactions between the electrons from the ligands and the electrons in the unhybridized d orbitals of the central metal atom has been developed. This electrostatic model is crystal field theory (CFT). It helps to understand, interpret, and predict the colors, magnetic behavior, and some structures of coordination compounds of transition metals.
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