从芳香性测量角度合理化基于三金属氮化物模板的内嵌金属富勒烯的相对丰度。
Rationalizing the relative abundances of trimetallic nitride template-based endohedral metallofullerenes from aromaticity measures.
作者信息
Garcia-Borràs M, Osuna S, Luis J M, Solà M
机构信息
Department of Chemistry and Biochemistry, University of California, Los Angeles, California 90095, USA.
Institut de Química Computacional i Catàlisi (IQCC) and Departament de Química, Universitat de Girona, Campus Montilivi, 17003 Girona, Catalonia, Spain.
出版信息
Chem Commun (Camb). 2017 Apr 6;53(29):4140-4143. doi: 10.1039/c7cc01750b.
The synthesis of endohedral metallofullerenes (EMFs) from a carbon soot sample of an arc discharge leads to a variety of EMFs that are obtained in different relative abundances. In the present work, we show that these abundances can be predicted from aromaticity calculations. In particular, we use the normalized Additive Local Aromaticity (ALA) index. Our results show that the most abundant ScN-based and YN-based EMFs in fullerene soot are the most aromatic. This study reinforces the idea that aromaticity plays a key role in determining the stability of EMFs.
由电弧放电产生的碳烟样品合成内嵌金属富勒烯（EMF）会得到多种相对丰度不同的EMF。在本研究中，我们表明这些丰度可以通过芳香性计算来预测。具体而言，我们使用归一化的加性局部芳香性（ALA）指数。我们的结果表明，富勒烯碳烟中最丰富的基于ScN和基于YN的EMF具有最高的芳香性。这项研究强化了芳香性在决定EMF稳定性方面起关键作用的观点。
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