Matches in SemOpenAlex for { <https://semopenalex.org/work/W4224865557> ?p ?o ?g. }
- W4224865557 abstract "Given the unique spectral properties of exhibiting dual-band fluorescence, excited-state intramolecular proton transfer (ESIPT) materials have attracted wide attention. In light of a promising, highly efficient fluorescent probe with potential ratiometric emission detection, in this work, 3-Hydroxy-2-(1-ethyl-1H-pyrazol-3-yl)-4H-chromen-4-one (3ePz3HC) has been explored its photo-induced excited-state behaviours. In analyses of structural variations and infrared (IR) vibrational spectra between S0 and S1 states, the enhanced hydrogen-bonding interactions could reveale that promote the ESIPT tendency. Particularly, 3ePz3HC in aprotic nonpolar solvents with stronger hydrogen bonds shows an easier proton-transfer tendency. Paying attention to the changes of primarily related frontier molecular orbitals, we find that the charge transfer process occurs in excited-state molecules, and the reorganisation of charge densities should be conducive to promoting the ESIPT process. Simulated potential energy curves indicate that the ultrafast ESIPT reaction occurs for 3ePz3HC with low barriers, which could be further regulated and controlled by solvent polarity.HIGHLIGHTS Photo-induced, enhanced hydrogen bonding provides the tendency for ESIPT reaction of the 3ePz3HC fluorophore.Increased electronic densities around the O3 moiety of 3ePz3HC play vital roles in facilitating the ESIPT process.Aprotic nonpolar solvents are more favourable for accelerating the ESIPT behaviour for the 3ePz3HC compound." @default.
- W4224865557 created "2022-04-27" @default.
- W4224865557 creator A5030768344 @default.
- W4224865557 creator A5039366360 @default.
- W4224865557 creator A5059432775 @default.
- W4224865557 creator A5078645466 @default.
- W4224865557 date "2022-04-25" @default.
- W4224865557 modified "2023-10-02" @default.
- W4224865557 title "The regulation mechanism of the excited-state behaviour of 3-Hydroxy-2-(1-ethyl-1H-pyrazol-3-yl)-4H-chromen-4-one fluorophore by solvent polarity: a computational study" @default.
- W4224865557 cites W1797151798 @default.
- W4224865557 cites W1963856168 @default.
- W4224865557 cites W1963885780 @default.
- W4224865557 cites W1967025358 @default.
- W4224865557 cites W1967708171 @default.
- W4224865557 cites W1978025897 @default.
- W4224865557 cites W1995794402 @default.
- W4224865557 cites W1996846370 @default.
- W4224865557 cites W1999602233 @default.
- W4224865557 cites W2002162599 @default.
- W4224865557 cites W2011763981 @default.
- W4224865557 cites W2014220652 @default.
- W4224865557 cites W2014325109 @default.
- W4224865557 cites W2021792392 @default.
- W4224865557 cites W2023271753 @default.
- W4224865557 cites W2029093078 @default.
- W4224865557 cites W2037043782 @default.
- W4224865557 cites W2038083805 @default.
- W4224865557 cites W2038284083 @default.
- W4224865557 cites W2039833414 @default.
- W4224865557 cites W2046631090 @default.
- W4224865557 cites W2055327257 @default.
- W4224865557 cites W2058039832 @default.
- W4224865557 cites W2062386430 @default.
- W4224865557 cites W2076443437 @default.
- W4224865557 cites W2077541768 @default.
- W4224865557 cites W2081284691 @default.
- W4224865557 cites W2095474273 @default.
- W4224865557 cites W2164238433 @default.
- W4224865557 cites W2281185309 @default.
- W4224865557 cites W2305683658 @default.
- W4224865557 cites W2319370512 @default.
- W4224865557 cites W2415665146 @default.
- W4224865557 cites W2556635607 @default.
- W4224865557 cites W2565953970 @default.
- W4224865557 cites W2615494530 @default.
- W4224865557 cites W2733418863 @default.
- W4224865557 cites W2762006196 @default.
- W4224865557 cites W2773972246 @default.
- W4224865557 cites W2781738931 @default.
- W4224865557 cites W2795754226 @default.
- W4224865557 cites W2799594671 @default.
- W4224865557 cites W2808060919 @default.
- W4224865557 cites W2809185046 @default.
- W4224865557 cites W2888018194 @default.
- W4224865557 cites W2898257166 @default.
- W4224865557 cites W2904724745 @default.
- W4224865557 cites W2947085946 @default.
- W4224865557 cites W2947556022 @default.
- W4224865557 cites W2970824832 @default.
- W4224865557 cites W2987838067 @default.
- W4224865557 cites W2989938228 @default.
- W4224865557 cites W3000425852 @default.
- W4224865557 cites W3002226610 @default.
- W4224865557 cites W3004928379 @default.
- W4224865557 cites W3119935245 @default.
- W4224865557 cites W3123193748 @default.
- W4224865557 cites W3128917985 @default.
- W4224865557 cites W3154997053 @default.
- W4224865557 cites W3181806903 @default.
- W4224865557 cites W3198447397 @default.
- W4224865557 cites W4241092611 @default.
- W4224865557 doi "https://doi.org/10.1080/00268976.2022.2066580" @default.
- W4224865557 hasPublicationYear "2022" @default.
- W4224865557 type Work @default.
- W4224865557 citedByCount "1" @default.
- W4224865557 countsByYear W42248655572023 @default.
- W4224865557 crossrefType "journal-article" @default.
- W4224865557 hasAuthorship W4224865557A5030768344 @default.
- W4224865557 hasAuthorship W4224865557A5039366360 @default.
- W4224865557 hasAuthorship W4224865557A5059432775 @default.
- W4224865557 hasAuthorship W4224865557A5078645466 @default.
- W4224865557 hasConcept C112887158 @default.
- W4224865557 hasConcept C121332964 @default.
- W4224865557 hasConcept C139358910 @default.
- W4224865557 hasConcept C159467904 @default.
- W4224865557 hasConcept C178790620 @default.
- W4224865557 hasConcept C181500209 @default.
- W4224865557 hasConcept C185544564 @default.
- W4224865557 hasConcept C185592680 @default.
- W4224865557 hasConcept C2776568683 @default.
- W4224865557 hasConcept C2778617687 @default.
- W4224865557 hasConcept C2780471494 @default.
- W4224865557 hasConcept C32909587 @default.
- W4224865557 hasConcept C54516573 @default.
- W4224865557 hasConcept C62520636 @default.
- W4224865557 hasConcept C75079739 @default.
- W4224865557 hasConcept C75473681 @default.
- W4224865557 hasConcept C91881484 @default.
- W4224865557 hasConceptScore W4224865557C112887158 @default.
- W4224865557 hasConceptScore W4224865557C121332964 @default.