Final Thoughts on Chemistry for (3aR,4S,7R,7aS)-rel-3a,4,7,7a-Tetrahydro-4,7-methanoisobenzofuran-1,3-dione

Interested yet? Read on for other articles about 129-64-6, you can contact me at any time and look forward to more communication. SDS of cas: 129-64-6.

The reaction rate of a catalyzed reaction is faster than the reaction rate of the uncatalyzed reaction at the same temperature. 129-64-6, Name is (3aR,4S,7R,7aS)-rel-3a,4,7,7a-Tetrahydro-4,7-methanoisobenzofuran-1,3-dione, SMILES is O=C1OC([C@]2([H])[C@](C3)([H])C=C[C@]3([H])[C@@]21[H])=O, in an article , author is Li, Jia, once mentioned of 129-64-6, SDS of cas: 129-64-6.

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