Abstract
Analyses based on molecular modeling, bonds distribution, and subsequent quantum-chemical calculations of open-shell fullerenes C74 (D3h) and C76 (Td) as initial representatives of polymers have shown that the binding of molecules is most probable with participation of c–c atoms for fullerene C74 (D3h) and b–c and c–c atoms for fullerene C76 (Td). Open-shell triplet configurations of dimer molecules remains more favorable, including trimers, tetramers, and pentamers of C74 (D3h) having a chain structure. Analysis of the published experimental data demonstrates the reconcilable picture of this IPR C74 (D3h) radical fullerene “life”.
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