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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 32, Number 1
BKCSDE 32(1)
January 20, 2011 

 
Title
Full Geometry Optimizations of Bond-Stretch Isomers of C202+ Fullerene Dication by the Hybrid Density Functional B3LYP Methods
Author
Jihyun Lee, Changhoon Lee, Sung S. Park, Kee H. Lee*
Keywords
Dipositive fullerene C202+ ion, Bond-stretch isomers, Hybrid density functional (B3LYP) calculations, HOMO and LUMO
Abstract
We studied the relative stability and atomic structure of five C202+ isomers obtained by two-electron ionization of a C20 cage (the smallest fullerene). All the isomers are bond-stretch isomers, i.e., they differ in bond length. In particular, in one of the isomers with Ih symmetry, all the bond lengths are equal. Full geometry optimizations of the dipositive ion C202+ were performed using the hybrid density functional (B3LYP/6-31G(d)) methods. All isomers were found to be true minima by frequency analysis at the level of B3LYP/6-31G(d) under the reinforced tight convergence criterion and a pruned (99,590) grid. The zero-point correction energy for the cage bond-stretch isomers was in the increasing order D2h < C2h < C2 < Th < Ih of C202+. The energy difference among the isomers of cage dipositive ions was less than that among neutral cage isomers. Our results suggest that these isomers show bond-stretch isomerism and that they have an identical spin state and an identical potential energy curve. Although the predominant electronic configurations of the isomers are similar, the frontier orbital characteristics are different, implying that we could anticipate an entirely different set of characteristic chemical reactions for each type of HOMO and LUMO.
Page
277 - 280
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