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, natura...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.展开更多
基金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
文摘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.
