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The density functional theory (DFT) and time‐dependent DFT methods were used to investigate the electronic and optoelectronic properties of several main group atom‐doped polycyclic aromatic hydrocarbons, such as oxygen‐substituted PHO1 and PHO2, and sulfur‐substituted PHS1 and PHS2. The ground‐state structures of these molecules generally have an open‐shell singlet configuration with a certain diradical...
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