Acta Phys. -Chim. Sin. ›› 2008, Vol. 24 ›› Issue (03): 405-410.doi: 10.3866/PKU.WHXB20080309

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

ZHANG Cai-Yun; CUI Li-Ya; WU Hai-Shun   

  1. Institute of Chemistry and Material Science, Shanxi Normal University, Linfen 041004, Shanxi Province, P. R. China
  • Received:2007-10-12 Revised:2007-11-06 Published:2008-03-10
  • Contact: WU Hai-Shun E-mail:wuhs@mail.sxnu.edu.cn

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Abstract: 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.

Key words: Structure and stability, Inclusion energy, Deformation energy, Nucleus independent chemical shifts, Exit transition state