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Citation: ZHANG Cai-Yun, CUI Li-Ya, WU Hai-Shun. Structure and Stability of Endohedral Complexes X@(HAlNH)₁₂ (X=Be,Mg, Ca, Zn, Al+, Ga+)[J]. Acta Physico-Chimica Sinica, ;2008, 24(03): 405-410. doi: 10.3866/PKU.WHXB20080309 shu

Structure and Stability of Endohedral Complexes X@(HAlNH)₁₂ (X=Be,Mg, Ca, Zn, Al+, Ga+)

1.
Institute of Chemistry and Material Science, Shanxi Normal University, Linfen 041004, Shanxi Province, P. R. China

Received Date: 12 October 2007
Available Online: 7 January 2008

Based on our previous researchwork of closo-hedral cluster (HAlNH)12, the geometries, natural bond orbital, vibrational frequency, energetic parameters, magnetic shielding constants, and nucleus independent chemical shifts of stable endohedral X@(HAlNH)12 complexes (X=Be, Mg, Ca, Zn, Al+, Ga+) were studied at the B3LYP/6-31G(d) level of density functional theory. The transition states (TS) of guest X shifting from the cage center toward a face of six-membered ring were investigated by the QST3 method of Gaussian 03 package and demonstrated with intrinsic reaction coordinate (IRC). It was found that the X@(HAlNH)12 complexes (X=Be,Mg, Zn, Al+, Ga+) were kinetically stable structures, and the complex Ga+@(HAlNH)12 was energetically favorable than the other complexes in thermodynamics.
- Structure and stability; Inclusion energy; Deformation energy; Nucleus independent chemical shifts; Exit transition state
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通讯作者: 陈斌, bchen63@163.com

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沈阳化工大学材料科学与工程学院沈阳 110142

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Structure and Stability of Endohedral Complexes X@(HAlNH)12 (X=Be,Mg, Ca, Zn, Al+, Ga+)

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通讯作者: 陈斌, bchen63@163.com

Structure and Stability of Endohedral Complexes X@(HAlNH)₁₂ (X=Be,Mg, Ca, Zn, Al+, Ga+)