Funct. Mater. 2022; 29 (1): 144-153.
doi:https://doi.org/10.15407/fm29.01.144
Ring aromaticity via local π-electron energies. Applications to polycondensed conjugated structures
STC "Institute for Single Crystals", National Academy of Science of Ukraine, 60 Nauky Ave., 61001 Kharkiv, Ukraine
Abstract:
Stability of large polycyclic aromatic hydrocarbons (PAHs) is closely related to local aromaticity of their constituent benzenoid rings. In the present paper we propose a very simple method for ring aromaticity by special local energy aromaticity (LEA) indexes computed within the customary π-electron scheme due to Pariser, Parr and Pople. By the LEA approach, various structural types of PAHs are treated (linear acenes, graphene molecules, Clar's polybenzenoid structures, polyradicals of triangulene type, etc.) in dependence of their size and spin-charge state. Comparison with the known sufficiently reliable six-cycle aromaticity measure allows to consider the LEA technique as a quite reasonable and suitable approach to quantifying π-electron aromaticity.
Keywords:
aromaticity quantification, charged and spin states, PAHs, triangulenes, graphene quantum dots.
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