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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

Sažetak

All sp2 peanut-shaped dimeric fullerenes derived from D_5h 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; sp³ adducts; sp² dimers; sp² tubulene; C₇₀-peanut dimers; dimer topology

Hrčak ID:

102743

URI

https://hrcak.srce.hr/102743

Datum izdavanja:

25.10.2004.

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