封闭外金属复合体中的金属性相互作用的性质
Lucas de Azevedo Santos1, Timon Wagner1, Klaas Visscher1
1Department of Chemistry and Pharmaceutical Sciences, AIMMS, Vrije Universiteit Amsterdam, De Boelelaan 1108, 1081 HZ Amsterdam, The Netherlands. c.fonsecaguerra@vu.nl.
Physical chemistry chemical physics : PCCP
|July 24, 2024
概括
在正方形平面复合体中的金属性相互作用是有吸引力的,而不是纯粹分散驱动的. 量子化学分析揭示了对金属二极体中的金属性的静电和共价贡献.
科学领域:
- 无机化学 无机化学
- 计算化学的计算化学
- 量子化学 是一个量子化学.
背景情况:
- 金属性相互作用在协调化学中至关重要.
- 方形平面d8金属复合体是常见的构建模块.
- 了解金属对金属的结合是预测复杂稳定性和反应性的关键.
研究的目的:
- 为了研究d8-d8在正方形平面金属二次体中的金属性相互作用的性质.
- 分析[M(CO) 2X2]2复合体中的结合机制.
- 探索金属性的趋势,金属 (M) 和化物 (X) 的变化.
主要方法:
- 使用分散校正密度函数理论 (DFT) 进行量子化学分析.
- ZORA-BLYP-D3 ((BJ) /TZ2P使用的理论水平.
- 金属 (Ni,Pd,Pt) 和化物 (Cl,Br,I) 连接物的系统变化.
主要成果:
- 迪默的形成受到静电相互作用的支持,这些相互作用随着金属尺寸的增加而稳定.
- 散射相互作用变得更稳定与较大的化物连接体.
- 一个被忽视的 kovalent 组件从金属-金属和联结体-联结体相互作用有助于结合.
结论:
- 与之前的一些假设相反,d8-d8的金属性具有吸引力.
- [M(CO) 2X2]2二极体的形成是由静电,分散和共价力的组合驱动的.
- 这些系统中的金属性不仅仅是分散驱动的现象.
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