Journal
JOURNAL OF PHYSICAL CHEMISTRY A
Volume 117, Issue 40, Pages 10477-10488Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp406932m
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Superaromatic stabilization energy (SSE), previously proposed by us, can be used as a novel local aromaticity index for benzene rings in polycyclic aromatic hydrocarbons (PAHs). SSE can be interpreted as the first local aromaticity index explicitly related to all relevant circuits in a polycyclic pi-system, an origin of local aromaticity, being free of local aromaticity arising from adjacent six-site circuits. Therefore, this quantity is best suited for characterizing the electronic structure of large pericondensed PAHs and graphene nanoflakes.
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