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New discoveries in chemical research and development in 2021. As an important bridge between the micro, chemistry is one of the main methods and means for humans to understand and transform the material world. In an article, author is Li, Jia, once mentioned the application of 1714-29-0, Recommanded Product: 1714-29-0, category is benzoxazole. Now introduce a scientific discovery about this category.
This research investigates the dynamic excited state process for a novel system 2-(2-dihydroxyphenyl) benzoxazole (DHBO) for excited state proton transfer (ESPT) process based on density functional theory (DFT) and time-dependent DFT (TDDFT) methods. Because 2 intramolecular hydrogen bonds (O-1?H2N3 and O-4?H5O6) in DHBO molecules may trigger proton transfer process in the S-1 state, we focus on these 2 hydrogen bonds. Our results show that only the O-1?H2N3 bond has obvious changes in both bond length and bond angle upon photoexcitation. Charge redistribution also confirms that hydrogen bond wire (O-1?H2N3) is the best way to achieve the ESPT process in the S-1 state. Considering the ESPT mechanism, our theoretical potential energy curves of DHBO indicate that only the excited state single-proton transfer process occurs via O-1?H2N3 rather than O-4?H5O6. We believe that our work not only clarifies the excited state dynamical behavior of DHBO but also promotes the investigations about ESPT reactions in intramolecular or intermolecular hydrogen bonded chemical systems.
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Reference:
Benzoxazole – Wikipedia,
,Benzoxazole | C7H5NO – PubChem