Relevance of Thermal Effects in the Formation of Endohedral Metallofullerenes: The Case of Gd3N@Cs(39663)-C82 and Other Related Systems

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• 作者：Marc Mulet-Gas ; Antonio Rodr铆guez-Fortea ; Luis Echegoyen ; Josep M. Poblet
• 刊名：Inorganic Chemistry
• 出版年：2013
• 出版时间：February 18, 2013
• 年：2013
• 卷：52
• 期：4
• 页码：1954-1959
• 全文大小：388K
• 年卷期：v.52,no.4(February 18, 2013)
• ISSN：1520-510X

文摘

Thermal contributions to the free energy have to be taken into account to rationalize the formation of Gd₃N@C_s(39663)-C₈₂, a nitride endohedral metallofullerene that shows a carbon cage with two fused pentagons which is not predicted to have the lowest electronic energy among the isomers of C₈₂. The lower symmetry and the larger number of pyracylene units of C_s(39663)-C₈₂ with respect to the cage in the lowest-energy metallofullerene, C_2v(39705)-C₈₂, favor its formation at high temperatures, as seen for other similar cage isomers that encapsulate metal clusters within the C₈₀ and C₈₂ families. These cages, which share common motifs with the prototypical I_h(7)-C₈₀, are all related by C₂ insertions/extrusions and Stone鈥揥ales transformations.