Journal
BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN
Volume 81, Issue 7, Pages 826-835Publisher
CHEMICAL SOC JAPAN
DOI: 10.1246/bcsj.81.826
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- Japan Society [16550016]
- Grants-in-Aid for Scientific Research [16550016] Funding Source: KAKEN
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The pi-current density induced in,I polycyclic pi-system is strongly dependent oil molecular geometry, so that information oil main aromatic pathways cannot be extracted straightforwardly from the pi-current density. Using our graph theory of aromaticity and ring-current diamagnetism, we re-interpreted the pi-current densities and aromatic stabilization energies of porphyrins consistently and found that main pathways of pi-electron Circulation along the macroscopic ring are not those of aromatic stabilization. Four five-site circuits instead proved to be the main origin of aromaticity In porphyrins. In general, currents are induced in all possible Circuits ill a pi-system. Superposition of all these circuit Currents gives rise to the apparent bifurcation of the pi-current across each pyrrolic unit. Local pi-currents induced in pyrrolic rings represent those induced in the corresponding live-site circuits.
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