TY - JOUR
T1 - Identification of the most stable Sc 2C 80 isomers
T2 - Structure, electronic property, and molecular spectra investigations
AU - Wu, Jingyi
AU - Wang, Taishan
AU - Shu, Chunying
AU - Lü, Xin
AU - Wang, Chunru
PY - 2012/4
Y1 - 2012/4
N2 - A systematic density functional theory investigation has been carried out to explore the possible structures of Sc 2C 80 at the BMK/6-31G(d) level. The results clearly show that Sc 2@C 80-I h, Sc 2@C 80-D 5h, and Sc 2C 2@C 78-C 2v can be identified as three isomers of Sc 2C 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 2C 2@C 78 has a charge state of (Sc 3+) 2C 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 13C nuclear magnetic resonance spectra have been also computed to further disclose the molecular structures and properties. A systematic density functional theory (DFT) investigation has been carried out to explore the most stable structures of Sc 2C 80. The results clearly show that Sc 2@C 80-I h, Sc 2@C 80-D 5h, and Sc 2C 2@C 78-C 2v can be identified as three isomers Sc 2C 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 2C 2@C 78 has a charge state of (Sc 3+) 2C 2 2-@CC 78 4-.
AB - A systematic density functional theory investigation has been carried out to explore the possible structures of Sc 2C 80 at the BMK/6-31G(d) level. The results clearly show that Sc 2@C 80-I h, Sc 2@C 80-D 5h, and Sc 2C 2@C 78-C 2v can be identified as three isomers of Sc 2C 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 2C 2@C 78 has a charge state of (Sc 3+) 2C 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 13C nuclear magnetic resonance spectra have been also computed to further disclose the molecular structures and properties. A systematic density functional theory (DFT) investigation has been carried out to explore the most stable structures of Sc 2C 80. The results clearly show that Sc 2@C 80-I h, Sc 2@C 80-D 5h, and Sc 2C 2@C 78-C 2v can be identified as three isomers Sc 2C 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 2C 2@C 78 has a charge state of (Sc 3+) 2C 2 2-@CC 78 4-.
KW - HOMO-LUMO gap
KW - density functional theory
KW - metallofullerenes
KW - relative energy
UR - http://www.scopus.com/inward/record.url?scp=84859879383&partnerID=8YFLogxK
U2 - 10.1002/cjoc.201100336
DO - 10.1002/cjoc.201100336
M3 - Article
AN - SCOPUS:84859879383
SN - 1001-604X
VL - 30
SP - 765
EP - 770
JO - Chinese Journal of Chemistry
JF - Chinese Journal of Chemistry
IS - 4
ER -