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Identification of the Most Stable Sc 2 C 80 Isomers: Structure, Electronic Property, and Molecular Spectra Investigations
Author(s) -
Wu Jingyi,
Wang Taishan,
Shu Chunying,
Lü Xin,
Wang Chunru
Publication year - 2012
Publication title -
chinese journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.28
H-Index - 41
eISSN - 1614-7065
pISSN - 1001-604X
DOI - 10.1002/cjoc.201100336
Subject(s) - chemistry , metallofullerene , ionization energy , crystallography , moiety , molecular orbital , spectral line , density functional theory , metal , ionization , computational chemistry , stereochemistry , molecule , ion , physics , organic chemistry , astronomy
A systematic density functional theory investigation has been carried out to explore the possible structures of Sc 2 C 80 at the BMK/6‐31G(d) level. The results clearly show that Sc 2 @C 80 ‐ I h , Sc 2 @C 80 ‐ D 5 h , and Sc 2 C 2 @C 78 ‐ C 2 v can be identified as three isomers of Sc 2 C 80 metallofullerene with the lowest energy. Frontier molecular orbital analysis indicates that the two Sc 2 @C 80 isomers have a charge state as (Sc 3+ ) 2 @C 80 6− and the Sc 2 C 2 @C 78 has a charge state of (Sc 3+ ) 2 C 2 2− @C 78 4− . Moreover, the metal‐cage covalent interactions have been studied to reveal the dynamics of endohedral moiety. The vertical electron affinity, vertical ionization potential, infrared spectra and 13 C nuclear magnetic resonance spectra have been also computed to further disclose the molecular structures and properties.