A catalyst don’t appear in the overall stoichiometry of the reaction it catalyzes, but it must appear in at least one of the elementary reactions in the mechanism for the catalyzed reaction. 392-56-3, Name is Hexafluorobenzene, molecular formula is C6F6. In an article, author is Yang, Guang,once mentioned of 392-56-3, Computed Properties of C6F6.
Hydrogen bonding interactions induced excited state proton transfer and fluoride anion sensing mechanism for 2-(3,5-dichloro-2,6-dihydroxy-phenyl)-benzoxazole-5-carboxylicacid
The present work explores and reports photo-induced behavior and excited state intramolecular proton transfer (ESIPT) process for the novel 2-(3,5-dichloro-2,6-dihydroxy-phenyl)-benzoxazole-5-carboxylicacid (DICH) compound. Our theoretical investigation implies that two intramolecular hydrogen bonds (O1H2 center dot center dot center dot N3 or O4H5 center dot center dot center dot O6) of DICH form are strengthening in the first excited state by comparing bond lengths, bond angles, and infrared (IR) spectra, which may facilitate the ESIPT process effectively. Particularly, the changes of O1H2 center dot center dot center dot N3 are bigger than O4H5 center dot center dot center dot O6, which demonstrates that the ESIPT is more likely to happen along with O1H2 center dot center dot center dot N3. Within the framework of MOs analysis, intramolecular charge transfer phenomenon can be found, which could be a reasonable evidence for confirming the occurrence of the ESPT process in the S-1 state. We theoretically construct the potential energy curves for DICH system based on fixing both O1H2 and O4H5 bond lengths and optimizing structures in both S-0 and S-1 states. Through the comparisons of potential barriers among stable configurations, we confirm the S-1-state DICH-PT1 (proton-transfer tautomer along with O1H2 center dot center dot center dot N3) should be the most reasonable configuration ascribed to previous experimental emission peak. Furthermore, we also predict and explain the fluoride-sensing mechanism for DICH system that the deprotonation reaction bringing from fluoride anion inhibits the initial ESIPT process of DICH, which results in the novel changes of ultraviolet-visible (UV-Vis) spectra that plays the roles in fluorescence response. We sincerely hope this work could provide essential insights into the design and function of ESIPT as well as florescence sensor for optoelectronic applications.
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Reference:
Benzoxazole – Wikipedia,
,Benzoxazole | C7H5NO – PubChem