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The aromaticity of dicyclopenta-fused acenes (DPAs) and polyacenes (PAs) of increasing size has been studied by evaluation with the GIMIC method at the DFT level of the magnetically-induced currents (MICs), and by analyzing their spatial distributions. For these open-shell singlet molecules, spin-restricted and -unrestricted treatments provide very different MICs, the latter ones providing the most reliable solution. These MICs and the differences between spin-restricted and -unrestricted treatments are interpreted in terms of the bond current strengths and the current gradients, which indicate the bond aromaticity and enable the spatial distributions of the diatropic and paratropic currents to be analyzed, respectively. In particular, they allow the rationalization of the MICs in correlation with the odd-electron density distributions and their diradical characters. These calculations demonstrate that 1) in increasingly large PAs the bond current strengths get smaller and smaller than in benzene and get almost similar in the central and terminal rings, 2) for DPAs the MICs increase from dominant paratropic currents and antiaromaticity in the small compounds to diatropic currents and aromaticity in the larger ones, and 3) in the largest DPAs, the central rings are characterized by large diatropic currents and the terminal five-membered rings, for which the odd-electron densities are localized by weak ones.
- odd-electron density
- open-shell systems
- spin-unrestricted method
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- 2 Finished
CHAMPAGNE, B., Lazzaroni, R., Geuzaine , C., Chatelain, P. & Knaepen, B.
1/01/18 → 31/12/22