Abstract
Two families of polyaromatic hydrocarbon (PAH) oxyradicals are investigated using density functional theory (DFT) and the semi-empirical PM6 method. These families result from the edge oxidation of substrates that involve only zigzag edges and those that include both zigzag and armchair edges. Oxyradical stability is shown to correlate with local aromatic character of six-atom rings characterized by the harmonic oscillator measure of aromaticity (HOMA) and with the distribution of HOMA values in molecules. It is demonstrated, that oxidation at the edge has a non-local effect on the structure of PAHs and leads to distinguishable types of HOMA patterns that are common for both families of PAHs.
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