133 research outputs found
Step-Wise Computational Synthesis of Fullerene C60 derivatives. 1.Fluorinated Fullerenes C60F2k
The reactions of fullerene C60 with atomic fluorine have been studied by
unrestricted broken spin-symmetry Hartree-Fock (UBS HF) approach implemented in
semiempirical codes based on AM1 technique. The calculations were focused on a
sequential addition of fluorine atom to the fullerene cage following indication
of the cage atom highest chemical susceptibility that is calculated at each
step. The effectively-non-paired-electron concept of the fullerene atoms
chemical susceptibility lays the foundation of the suggested computational
synthesis. The obtained results are analyzed from energetic, symmetry, and the
composition abundance viewpoints. A good fitting of the data to experimental
findings proves a creative role of the suggested synthesis methodology.Comment: 33 pages, 11 figures, 2 tables, 2 chart
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