Structure and Stability of Endohedral Complexes 4/2X@(HAlNH)12 (X = N, P, As, C-, Si-)
C.-YU. Zhang1, X. Zhao2, J. Zhang3, B.-Q. Wang4
1 Department of Chemistry and Material Science, Shanxi Normal University
2 Department of Chemistry and Material Science, Shanxi Normal University, zhaoxiamei1985@163.com
3 Department of Chemistry and Material Science, Shanxi Normal University
4 Department of Chemistry and Material Science, Shanxi Normal University
Ключевые слова: density functional theory, endohedral complexes, inclusion energy, quartet state, doublet state
Страницы: 41-47
Аннотация
The structures of a closo-hedral cluster (HAlNH)12 and endohedral complexes 4/2X@(HAlNH)12 (X = N, P, As, C-, Si-) are studied by density functional theory (DFT) at the B3LYP/6-31G(d) level. The geometries, natural bond orbital (NBO), vibrational frequency (ν1), energetic parameters, magnetic shielding constants (σ), and nucleus independent chemical shifts (NICSs) are discussed. It is found that all guest species are minima at the cage center. Inclusion energies (ΔEinc) of all species are negative except those of 4N and 4/2P. In all species, the endohedral quartet states (4X) are energetically less favorable than their doublet states (2X). The calculations predict that caged X states only donate <0.50 e to the cage and preserve their unencapsulated ground states.
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