Croatica Chemica Acta, Vol. 77 No. 3, 2004.
Original scientific paper
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
Abstract
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.
Keywords
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
Publication date:
25.10.2004.
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