If you’re interested in learning more about 1714-29-0. The above is the message from the blog manager. Safety of 1-Bromopyrene.
1714-29-0, Name is 1-Bromopyrene, molecular formula is C16H9Br, belongs to benzoxazole compound, is a common compound. In a patnet, author is Li, Jia, once mentioned the new application about 1714-29-0, Safety of 1-Bromopyrene.
A theoretical study on excited state proton transfer in 2-(2 ‘-dihydroxyphenyl) benzoxazole
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