Local versus global aromaticity in azuliporphyrin and benziporphyrin derivatives
| Autoři | |
|---|---|
| Rok publikování | 2018 |
| Druh | Článek v odborném periodiku |
| Časopis / Zdroj | ORGANIC & BIOMOLECULAR CHEMISTRY |
| Fakulta / Pracoviště MU | |
| Citace | |
| Doi | http://dx.doi.org/10.1039/c8ob01672k |
| Klíčová slova | ORGANOMETALLIC CHEMISTRY; PORPHYRINOID AROMATICITY; MOLECULAR-STRUCTURES; CURRENT DENSITIES; CARBAPORPHYRINS; PATHWAYS; NICKEL(II); INSIGHTS; ELECTROCHEMISTRY; CARBACHLORINS |
| Popis | Carbaporphyrinoids afford fascinating examples of competition between local and global aromaticity in conjugated, polycyclic systems. Thus, whereas density functional theory calculations reveal only a modest effect of metal complexation on the current density profiles of true carbaporphyrins and azuliporphyrins, the impact is much greater for benziporphyrins, underscoring a strong competition between local and global aromaticity in the latter system. Furthermore, the calculations shed light on the remarkable efficacy of suitably placed electron-donating substituents on the benzene ring in boosting the global diatropic currents in a metallobenziporphyrin. |
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