Abstract
Fullerene dimers and oligomers are attractive molecular objects with an intermediate position between the molecules and nanostructures. Due to the size, computationally assessing their structures and molecular properties is challenging, as it currently requires high-cost quantum chemical techniques. In this work, we have jointly studied energies, topological (Wiener indices and roundness), and information theoretic (information entropy) descriptors, and have obtained regularities in triad ‘energy–topology–symmetry’. We have found that the topological indices are convenient to indicating the most and least reactive atoms of the fullerene dimer structures, whereas information entropy is more suitable to evaluate odd–even effects on the symmetry of (C60)n. Quantum chemically assessed stabilities of selected C120 structures, as well as linear and zigzag (C60)n, are discussed.
Highlights
Laboratory of Mathematical Chemistry, Institute of Petrochemistry and Catalysis UFRC RAS, Bashkir State University, Bulletin of Bashkir University, 450076 Ufa, Russia
We have considered three isomeric all-carbon molecules to scrutinize the relations between the topology and other molecular properties
These are fullerene C120 (D5 ) and two dimers, i.e., [2+2]-dimer (C60 )2 (C2h ) and fused dimer C120 (Ci ), which have a peanut shape
Summary
All optimizations were performed by the density functional theory method PBE/3ζ implemented in the Priroda program [38]. The obstacles for correct description of the electron system of C60 assumedly relate the nonplanar displacement of sp2 -hybridized carbon atoms and symmetry effects [44]. This feature becomes less pronounced for C60 derivatives with reduced π-electron systems, so that ‘classic’ DFT methods may provide reliable results. Characterize the most (less) embedded nodes of with the minimal w and maximal w transmission, respectively This allows defining topological efficiency index ρ of the graph that measures the average gap among transmission of the vertices and the minimal vertex contribution w to W(N): 2W ( N ). In a set of similar graphs, they privilege systems with a high symmetry, i.e., with a value equal (or close) to 1
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