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Theoretical Study on Experimentally Detected Sc 2 S@C 84
Author(s) -
Zhao Chong,
Lei Dan,
Gan LiHua,
Zhang ZhuXia,
Wang ChunRu
Publication year - 2014
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.201402225
Subject(s) - density functional theory , chemistry , homo/lumo , crystallography , molecule , kinetic energy , covalent bond , quantum chemical , spectral line , molecular orbital , computational chemistry , physics , organic chemistry , astronomy , quantum mechanics
Sc 2 S@C 84 has recently been detected but not structurally characterized.1 Density functional theory calculations on C 84 and Sc 2 S@C 84 show that the favored isomer of Sc 2 S@C 84 shares the same parent cage as Sc 2 C 2 @C 84 , whereas Sc 2 S@C 84 :51383, which violates the isolated‐pentagon rule, is the second lowest energy isomer with the widest HOMO–LUMO gap and shows high kinetic stability. The analysis shows that Sc 2 S@C 84 :51575 is favored when the temperature exceeds 2 800 K and it can transform into the most favorable isomer Sc 2 S@C 84 :51591. Molecular orbital analysis indicates that both Sc 2 S and Sc 2 C 2 formally transfer four electrons to the cage, and quantum theory of atoms in molecules analysis demonstrates that there is a covalent interaction between Sc 2 S and C 84 :51591. The IR spectra of Sc 2 S@C 84 are provided to aid future structural identification.