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- W4385800131 abstract "The photoswitching behaviors of heteroaryl azos and azobenzenes have attracted considerable interest due to their applications from material science to pharmacology. However, the use of UV light limits their application, especially in biomedicine and photopharmacology. In this work, using several aromaticity descriptors, including anisotropy of the induced current density analysis and nucleus-independent chemical shifts, we systematically investigate the relationship between anti-aromaticity and the absorption of a series of heterocyclic azos. We have demonstrated that the antiaromatic heterocycles substituted with diazenes enable the significant red shifts of the n → π* and π → π* transition bands of E and Z isomers via density functional theory calculations. Moreover, introducing substituents into heterocycles could further tune the absorption. Finally, the λmax of the first transition bands of the E (ca. 1026 nm) and Z isomers (ca. 1167 nm) of azos is achieved in the near-infrared region." @default.
- W4385800131 created "2023-08-15" @default.
- W4385800131 creator A5012980782 @default.
- W4385800131 creator A5019800530 @default.
- W4385800131 date "2023-08-14" @default.
- W4385800131 modified "2023-09-27" @default.
- W4385800131 title "Probing Near-infrared Absorbance of <i>E</i> and <i>Z</i> Diazene Isomers via Antiaromaticity" @default.
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- W4385800131 doi "https://doi.org/10.1021/acs.joc.3c00010" @default.
- W4385800131 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/37579502" @default.
- W4385800131 hasPublicationYear "2023" @default.
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