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C70 Dimers – Energetics and Topology

Csaba L. Nagy ; Faculty of Chemistry and Chemical Engineering, Babes-Bolyai University, 400 084 Cluj, Romania
Monica Stefu ; Faculty of Chemistry and Chemical Engineering, Babes-Bolyai University, 400 084 Cluj, Romania
Mircea V. Diudea ; Fakultät für Mathematik, Universität Bielefeld, D-33615 Bielefeld, Germany
Andreas Dress ; Fakultät für Mathematik, Universität Bielefeld, D-33615 Bielefeld, Germany
Achim Müller ; Fakultät für Chemie, Universität Bielefeld, D-33615 Bielefeld, Germany


Puni tekst: engleski pdf 404 Kb

str. 457-464

preuzimanja: 329

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Sažetak

All sp2 peanut-shaped dimeric fullerenes derived from D5h C70 are modeled. Construction of the isomers was monitored by a cyclic permutation of bonds in the linking zone of the two caps resulting from deleting the boundary of a face from the parent C70 fullerene. Local curvature was calculated in terms of both angular defects and strain energy. Topological equivalence classes of the constituent substructures were evaluated by calculating the topological indices of the parent cages, their medials and duals. Detailed network transformation, starting from C70, through sp3 dimer, peanut sp2 dimer, up to the corresponding tubulene is given. Semiempirical calculations showed a monotonic decrease in the heat of formation along the above pathway.

Ključne riječi

dimeric fullerenes, sp<sup>3</sup> adducts, sp<sup>2</sup> dimers, sp<sup>2</sup> tubulene, C<sub>70</sub>-peanut dimers, dimer topology

Hrčak ID:

102743

URI

https://hrcak.srce.hr/102743

Posjeta: 580 *