What Is the Limit of Atom Encapsulation for Icosahedral Carboranes?

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• 作者：Vanesa Manero ; Josep M. Oliva ; Luis Serrano-André ; s ; Douglas J. Klein
• 刊名：Journal of Chemical Theory and Computation
• 出版年：2007
• 出版时间：July 2007
• 年：2007
• 卷：3
• 期：4
• 页码：1399 - 1404
• 全文大小：442K
• 年卷期：v.3,no.4(July 2007)
• ISSN：1549-9626

文摘

The stability of endohedral carboranes X@{1,n-C₂B₁₀H₁₂} (X = Li⁺, Be²⁺; n = 2, 7,12) and X@{CB₁₁H₁₂^-} (X = Li⁺, Be²⁺) is studied using electronic structure calculations withthe B3LYP/6-311+G(d,p) model. Our calculations suggest that all endohedral compounds arelocal energy minima; for the exohedral complexes X···cage, the global energy minimum alwayscorresponds to the X atom above a triangular face of the icosahedron. In the latter the X atomis furthest apart from the carbon atoms of the cage. As opposite to exohedral {Be²⁺···cage}complexes, no global energy minima were found for exohedral complexes {Li⁺···cage} wherebya carbon atom is present in the triangular face of the icosahedron below the Li⁺ cation.