| Structure and Stability of Endohedral Complexes X @（HAlNH）12 （X = He, Ne, Ar, Kr） |
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| 引用本文： | ZHANG Cai-Yun WU Hai-Shun (School of Chemistry and Material Science,Shanxi Normal University,Linfen 041004,China). Structure and Stability of Endohedral Complexes X @（HAlNH）12 （X = He, Ne, Ar, Kr）[J]. 结构化学, 2005, 24(6): 684-690 |
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| 作者姓名： | ZHANG Cai-Yun WU Hai-Shun (School of Chemistry and Material Science Shanxi Normal University Linfen 041004 China) |
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| 作者单位： | School of Chemistry and Material Science，Shanxi Normal University，Linfen 041004，China |
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| 基金项目： | This work was supported by the National Natural Science Foundation of China (No. 20341005), Natural Science Foundation of Shanxi Province (No. 20011015) and the Foundation for University Key Teachers by the Ministry of Education |
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| 摘 要： | 1 INTRODUCTION The structure and property of endohedral com- plexes X@An have been well represented, including Fullerene structures with bigger volume, such as Ln3 @C60[1], Sc3N@C80[2] and Sc3N@C78[3], or metal cluster complexes of Al(Al13-)[4] and Ga(Ga13-)[5] with relatively smaller volume. These studies have revealed much structure and property information, for example, the impact of building-in atom X on the cage structure, the interaction character of X-An in the cage, and the…
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| 关 键 词： | （HAlNH）12 结构 稳定性 分子轨道 量子化学 |
Structure and Stability of Endohedral Complexes X@(HAlNH)12 (X = He, Ne, Ar, Kr) |
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| Zhang Cai-yun,Wu Hai-Shun. Structure and Stability of Endohedral Complexes X@(HAlNH)12 (X = He, Ne, Ar, Kr)[J]. Chinese Journal of Structural Chemistry, 2005, 24(6): 684-690 |
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| Authors: | Zhang Cai-yun Wu Hai-Shun |
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| Affiliation: | School of Chemistry and Material Science, Shanxi Normal University, Linfen 041004, China |
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| Abstract: | The structures of closo-hedral cluster (HAlNH)12 and endohedral complexes X@(HAlNH)12 (X = He, Ne, Ar, Kr) have been studied by using density functional theory (DFT) at the B3LYP/6-31G(d) level. The geometries, natural bond orbital (NBO), vibrational frequency,energetic parameters, magnetic shielding constants and nucleus independent chemical shifts (NICS) were discussed. The potential surface of guest X shifting from the cage center to a face of sixmembered ring was calculated at the same level. The exit transition state was demonstrated with IRC calculations. It is found that X@(HAlNH)12 complexes are dynamically stable, and Ne@(HAlNH)12 is more energetically favorable than the other complexes in thermodynamics. |
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| Keywords: | structure and stability inclusion energy NICS potential energy surface exit transition state |
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