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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 six- membered 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.
The structures of the 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 The potential surfaces of guest X shifting from the cage center to a face of six (d) level. The geometries, natural bond orbital (NBO), vibrational frequency, energetic parameters, magnetic shielding constants and nucleus independent chemical shifts - ered ered transition transition was was - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - in thermodynamics.