不支持的Au (I) ····Ir (I) 金属性相互作用的计算表征:强烈分散稳定性的证据
Félix Reboiro1, M Elena Olmos1, José M López-de-Luzuriaga1
1Departamento de Química, Instituto de Investigación en Química de la Universidad de La Rioja (IQUR), Madre de Dios 53, 26006 Logroño, La Rioja Spain.
这项研究使用计算方法探索未得到支持的金-金属相互作用. 结果显示显著的非共价吸引力,表明设计新型异金属复合物的潜力.
科学领域:
- 无机化学 无机化学 有机化学
- 计算化学计算化学
- 材料科学 材料科学 材料科学
背景情况:
- 金属性相互作用在异金属复合体中至关重要.
- 缺乏关于未得到支持的金-相互作用的实验数据.
研究的目的:
- 通过计算来研究未得到支持的金-金属相互作用.
- 评估这些相互作用的强度和可行性.
主要方法:
- [Ir(CO) X(PH3) 2) [AuR2]系统的计算建模.
- 优化MP2/def2-TZVPP和进行SCS-MP2/ZORA计算.
- 使用NBO,NEDA,QTAIM和IGMH进行分析.
主要成果:
- 在黄金和之间观察到显著的非共价吸引力.
- 相互作用能量在20-60kJ mol-1之间.
- 债券关键点证实了有吸引力的,部分共价相互作用.
结论:
- 没有支持的金 - 金属相互作用是可行的和强大的.
- 这些相互作用是设计新型异金属复合物的关键.
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