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- W3100596297 abstract "We investigate the role of Kekule and non-Kekule structures in the radical character of alternant polycyclic aromatic hydrocarbons (PAHs) using thermally-assisted-occupation density functional theory (TAO-DFT), an efficient electronic structure method for the study of large ground-state systems with strong static correlation effects. Our results reveal that the studies of Kekule and non-Kekule structures qualitatively describe the radical character of alternant PAHs, which could be useful when electronic structure calculations are infeasible due to the expensive computational cost. In addition, our results support previous findings on the increase in radical character with increasing system size. For alternant PAHs with the same number of aromatic rings, the geometrical arrangements of aromatic rings are responsible for their radical character." @default.
- W3100596297 created "2020-11-23" @default.
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- W3100596297 date "2016-07-26" @default.
- W3100596297 modified "2023-10-11" @default.
- W3100596297 title "Role of Kekulé and Non-Kekulé Structures in the Radical Character of Alternant Polycyclic Aromatic Hydrocarbons: A TAO-DFT Study" @default.
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- W3100596297 doi "https://doi.org/10.1038/srep30562" @default.
- W3100596297 hasPubMedCentralId "https://www.ncbi.nlm.nih.gov/pmc/articles/4960612" @default.
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