Structural symmetry analysis of possible addition/elimination and isomeric rearrangement mechanisms of fullerenes
| Autor: | Xuliang Jiang, Ying-Nan Chiu, Bo-Cheng Wang, Pavel Ganelin |
|---|---|
| Rok vydání: | 1995 |
| Předmět: |
Surface (mathematics)
Fullerene Chemistry chemistry.chemical_element Condensed Matter Physics Biochemistry Diatomic molecule Reaction coordinate Crystallography Elimination reaction Computational chemistry Physics::Atomic and Molecular Clusters Physical and Theoretical Chemistry Symmetry (geometry) Cage Carbon |
| Zdroj: | Journal of Molecular Structure: THEOCHEM. 332:47-74 |
| ISSN: | 0166-1280 |
| Popis: | This work displays two-dimensional planar diagrams of three-dimensional fullerene cage clusters to clearly visualize the symmetrical arrangements of the complete number of vertices (carbon atoms), edges (bonds) and faces (carbon rings) and to search for the possible isomeric rearrangement and addition/elimination reaction mechanisms. The reactionary symmetry correlation is based on the choice of the common subgroup symmetry for the total reaction coordinate — the latter comes from the combination of multiple sets of local reaction coordinates over the periodic surface of the fullerene cage. The symmetric analysis also involves the determination of the number of symmetry-equivalent ways for such combinations to generate the total reaction coordinate. The symmetry investigation also involves the hypothetical mechanisms for the addition (and elimination) of two (diatomic) carbon atoms to (and from) the reactant fullerene cage, to be followed by subsequent cooperative cage surface rearrangements over the cyclic boundaries to reach the structural symmetry of the final-product fullerene cage. The diagrams and isomeric rearrangement mechanisms elaborated are C60(Ih, D6h, C3v, C3, D5), C76(Td, D2, C3) and C84(Td, C3, C3v). The additions and eliminations elaborated are C26(D3h) ← C28(Td) → C30(D5h), C60(Ih) → C58(C3v), and C76(D2) → C78(C2v, D3h) ← C80(D5d)b. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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