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- W3203693983 endingPage "113570" @default.
- W3203693983 startingPage "113570" @default.
- W3203693983 abstract "In this work, we explore the substituent effect, which is a tunable parameter for the excited-state intra-molecular proton transfer (ESIPT) process, on the photo-physical properties and ESIPT process of benzo[a]imidazo[5,1,2-cd]indolizines via theoretical methods. The calculations in geometric parameters, O–H stretching vibration frequencies, hydrogen bonding energies and energy curves along with the proton transfer path demonstrate the substitution exhibits different effects on the hydrogen bonding behaviors in the ground and excited state, thereby on the ESIPT process. In addition, the simulated absorption and emission spectra are in agreement well with the experimental results. Compared to those for the analogs bearing fluorine and methyl substitutions, the relatively higher quantum yield and the blue-shift emission wavelength of methoxy group substituted compound have been attributed to the less extent of charge transfer in the excited state." @default.
- W3203693983 created "2021-10-11" @default.
- W3203693983 creator A5031171238 @default.
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- W3203693983 date "2022-01-01" @default.
- W3203693983 modified "2023-10-16" @default.
- W3203693983 title "Theoretical exploration in the substituent effect on photophysical properties and excited-state intramolecular proton transfer process of benzo[a]imidazo[5,1,2-cd]indolizines" @default.
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- W3203693983 doi "https://doi.org/10.1016/j.jphotochem.2021.113570" @default.
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