Abstract
The Heisenberg spin Hamiltonian is the quantitative expression of the heuristic idea that the chemical bonding is made by the pairing of two electrons with opposite spins. It is also the parametric phenomenological form of the valence bond (VB) method, the first theory of the electronic molecular structure. This frame is well suited to account the structure and properties of aromatic hydrocarbons. The issue of aromaticity was revisited with modern VB calculations and numeric experiments with other techniques, such as density functional theory (DFT) complemented with analyses in the frame of natural bond orbitals (NBOs) and natural resonance theory (NRT). The aromatic delocalization is a molecular facet of the same mechanisms that are determining electron conduction in carbon-based materials. The linear polyacenes were approached in the spin-coupling paradigm as molecular models of conductions. The same methodology was applied to the hydrocarbons with triangular shape, which are carrying unpaired electrons because of topological reasons. Known small members of the series are the phenalenyl radical and the triangulene biradical. Extrapolating the analysis to extended systems, one may speculate about a spintronics based on triangular-shaped graphenes.
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Acknowledgement
This work is supported by the Roumanian Research Council, UEFISCDI, grant PCE 14/2013. MF is indebted to Professor Tamio Endo for warm cooperation and fruitful discussions. FC is thankful to Professor Yoshiyuki Kawazoe and Michael Philpott for previous cooperation in the debated field.
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Ferbinteanu, M., Buta, C., Toader, A.M., Cimpoesu, F. (2017). The Spin Coupling in the Polyaromatic Hydrocarbons and Carbon-Based Materials. In: Kaneko, S., et al. Carbon-related Materials in Recognition of Nobel Lectures by Prof. Akira Suzuki in ICCE. Springer, Cham. https://doi.org/10.1007/978-3-319-61651-3_14
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