阴影化和分层化-[Ge18Pd3{EiPr3}6]2- (E = Si, Sn):在三面体Zintl星团中的定位同质
Luis G Perla1, Alvaro Muñoz-Castro2,3, Slavi C Sevov1
1Department of Chemistry and Biochemistry, University of Notre Dame , Notre Dame, Indiana 46556, United States.
Journal of the American Chemical Society
|October 5, 2017
概括
研究人员合成了一种新型的 - 聚离子,Ge18Pd3{Si iPr3}6]2 - 具有被遮蔽的几何形状. 这一发现突出了Zintl集群中的定位同质性,与其分层的斯坦尼尔结合类型不同.
科学领域:
- 无机化学
- 材料科学
- 计算化学
背景情况:
- 辛特是一种具有独特电子和结构性质的有趣无机化合物.
- 之前的研究主要集中在结合的Zintl集群上,仅限于结合的功能化对应物.
- 对于设计新材料来说,了解对象对集群几何的影响至关重要.
研究的目的:
- 合成和表征一个新的西里尔功能化的-Zintl离子.
- 与已知的斯坦尼尔结合类型相比,研究结构差异和位置异构.
- 通过计算方法阐明控制联体定位的电子和固态因素.
主要方法:
- 集群离子的合成 [Ge18Pd3{Si iPr3}6]2-.
- 使用单晶X射线衍射,NMR光谱 (1H和13C) 和电喷离子质谱 (ESI-MS) 的表征.
- 相对密度函数理论 (DFT) 计算以分析连接物定位.
主要成果:
- 成功合成和表征被遮蔽的 [Ge18Pd3{Si iPr3}6]2-集群离子 (1).
- 用先前报告的分级[Ge18Pd3{Sn iPr3}6]2- (2) 确定位置异构.
- DFT 计算提供了关于 silyl 与 stannyl 功能化的集群中的不同联体安排的见解.
结论:
- 这项研究证明了Zintl集群中通过连接物修饰的位置性异构的可行性.
- 基功能集群的阴影几何为Zintl集群化学提供了一个新的结构动机.
- 计算分析成功地解释了对联体定位的观察差异,进步了对集群组装的理解.
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