Study on the covalence of Cu and chemical bonding in an inorganic fullerene-like molecule, [CuCl]20[Cp*FeP5]12 [Cu-(CH3CN)+2Cl-]5, by a density functional approach |
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| Authors: | Bingwu Wang Guangxian Xu and Zhida Chen |
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| Institution: | (1) State Key Laboratory of Rare Earth Materials Chemistry and Applications, College of Chemistry and Molecular Engineering, Peking University, 100871 Beijing, China |
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| Abstract: | The electronic structure and chemical bonding in a recently synthesized inorganic fullerene-like molecule, CuCl]20Cp*FeP5]12Cu-(CH3CN) +
2Cl−]5 has been studied by a density functional approach. Geometrical optimization of the three basic structural units of the molecule
is performed with Amsterdam Density Functional Program. The results are in agreement with the experiment. Localized MO’s obtained
by Boys-Foster method give a clear picture of the chemical bonding in this molecule. The reason why CuCl can react with Cp*FeP5 in solvent CH3CN to form the fullerene-like molecule is explained in terms of the soft-hard Lewis acid base theory and a new concept of
covalence. |
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| Keywords: | inorganic fullerene-like molecule chemical bonding covalence copper |
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