PM3 localization energies for the isolated-pentagon isomers of the C84 fullerene
作者： Naomi Mizorogi , Jun-ichi Aihara
DOI: 10.1039/B304137A
关键词: Crystallography 、 Kinetic energy 、 Carbon 、 Ion 、 Molecule 、 Stereochemistry 、 Fullerene 、 Enthalpy of atomization 、 Chemistry
摘要: Isolable or extractable fullerene isomers must be not only thermodynamically but also kinetically stable. However, stable are always Cation and anion localization energies (cation LEs) for carbon atoms in 24 isolated-pentagon of the C84 were calculated using semiempirical PM3 method. The smallest minimum LE (min LE) a molecule was found to very useful as measure kinetic stability fullerenes. We then predicted that isolable have relatively large heats atomization min LEs. For isomers, is highly correlated with HOMO–LUMO energy separation.
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