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- W4382371026 abstract "Abstract Background In view of the potential applications of 10‐hydroxybenzo [h] quinoline (HBQ) in biological probes and organic light‐emission devices, the excited state intramolecular proton transfer (ESIPT) mechanism of HBQ was investigated theoretically in the work. Aims In order to give a detailed reaction mechanism, the ESIPT of molecular system with hydrogen bond is systematically studied using density functional theory and density functional theory Methods Using density functional theory (DFT) and time‐dependent density functional theory (TDDFT), we investigate the photophysical properties and excited state proton transfer of 10‐hydroxybenzo [h] quinoline (HBQ)derivatives. Results The optimized structure shows that HBQ1 and HBQ2 have no stable structure in S 1 state. The analysis of bond length parameters and infrared vibration spectroscopy proved that the substituent groups regulated the hydrogen bond strength in the S 0 state. Conclusion Therefore, substitution position will affect the excited state intramolecular proton transfer and the photophysical properties of the molecule." @default.
- W4382371026 created "2023-06-29" @default.
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- W4382371026 date "2023-06-28" @default.
- W4382371026 modified "2023-10-14" @default.
- W4382371026 title "Substituent effect on photophysical properties and proton transfer process of <scp>HBQ</scp> derivatives" @default.
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- W4382371026 doi "https://doi.org/10.1002/jccs.202300167" @default.
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