塔 ((I) 三明治,多层和以太复合体由弱协调的离子稳定:光谱,结构和理论研究
Yann Sarazin1, David L Hughes, Nikolas Kaltsoyannis
1Wolfson Materials and Catalysis Centre, School of Chemical Sciences and Pharmacy, University of East Anglia, Norwich NR4 7TJ, UK.
Journal of the American Chemical Society
|January 25, 2007
概括
这项研究探讨了乙氧化物反应,合成了新的-烯和-铁复合物. 密度函数理论计算揭示了 - 烯结合和复杂几何学的洞察力.
科学领域:
- 有机金属化学 有机金属化学
- 协调化学 协调化学
- 超分子化学 超分子化学
背景情况:
- (I) 复合物与弱协调的离子对合成多种有机金属结构有价值.
- 了解与的相互作用对于设计新材料和催化剂至关重要.
研究的目的:
- 为了合成和表征新型的 (((I) 复合物与烯和铁连接物.
- 为了研究这些复合物的结构多样性和结合.
- 探索密度函数理论在预测 - 烯复杂几何和稳定性的应用.
主要方法:
- 在不同的反应条件下合成氧化物复合物.
- 使用X射线晶体学对孤立复合物的表征.
- 使用密度函数理论 (DFT) 进行几何优化和相互作用能量计算的计算研究.
主要成果:
- 隔离各种 (I) 氧化物,-烯和-铁复合物.
- 一种水解产品的结构确定,该产品具有四度酸盐与桥接氧化物.
- 合成了第一个-甲复合物[Tl(η6-C6Me6) 2+的合成,表现出曲的三明治结构.
- 形成多层的-铁素,[Tl(FeCp) 2+和[Tl(FeCp) 2+的形成.
- DFT的计算准确地预测了-托和-甲基复合物的几何形状,表明后者对特定几何形状的能量偏好最小.
结论:
- 乙氧化物的反应性使得人们可以获得一系列具有多种连接体的新 (I) 复合体.
- (I) 与联体具有强烈的相互作用,相互作用能量随着联体的替换而增加.
- DFT计算是一种可靠的工具,可以帮助我们了解 - 烯复合体中的结合和结构偏好.
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