A density functional theory study on the reactivity of the energetically most stable C(50) isomers, C(50)-D(5h) and C(50)-D(3), is presented. We explore the reactivity of both fullerenes towards the addition of hydrogen and halogen atoms and towards the formation of dimers. The addition patterns of the derivatives C(50)X(2n) (X = H, F, Cl) that are preferably formed after the saturation of the most reactive sites are investigated as well. The study reveals that while the results for C(50)-D(5h) are in agreement with simple empirical rules, C(50)-D(3) does not show the expected behaviour.
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Derivatives and dimers of C50-D5h and C50-D3: a comparison of two closely related but quite differently behaving fullerenes.
J Chem Phys
July 2011
Center for Functional Nanostructures (CFN) and Abteilung für Theoretische Chemie, Institut für Physikalische Chemie, Karlsruhe Institute of Technology (KIT), Kaiserstr. 12, D-76131 Karlsruhe, Germany.
A density functional theory study on the reactivity of the energetically most stable C(50) isomers, C(50)-D(5h) and C(50)-D(3), is presented. We explore the reactivity of both fullerenes towards the addition of hydrogen and halogen atoms and towards the formation of dimers. The addition patterns of the derivatives C(50)X(2n) (X = H, F, Cl) that are preferably formed after the saturation of the most reactive sites are investigated as well.
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