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- W3045751908 endingPage "103103" @default.
- W3045751908 startingPage "103103" @default.
- W3045751908 abstract "We execute the density functional theory (DFT) and time-dependent density functional theory (TDDFT) approaches to make a detailed exploration about excited state luminescent properties as well as excited state intramolecular proton transfer (ESIPT) mechanism for the novel 2,6-dimethyl phenyl (DMP-HBT-py) system. Firstly, we check and confirm the formation and stabilization of hydrogen bonding interaction for DMP-HBT-py. Via optimized geometrical parameters of primary chemical bond and infrared (IR) spectra, we find O–H⋯N hydrogen bond of DMP-HBT-py should be strengthened in S 1 state. Insights into frontier molecular orbitals (MOs) analyses, we infer charge redistribution and charge transfer (ICT) phenomena motivate ESIPT trend. Via probing into potential energy curves (PECs) in related electronic states, we come up with the ultrafast ESIPT behavior due to low potential barrier. Furthermore, we search the reaction transition state (TS) structure, the ultrafast ESIPT behavior and mechanism of DMP-HBT-py compound can be re-confirmed. We sincerely wish this work could play roles in further developing novel applications based on DMP-HBT-py compound and in promoting efficient solid emitters in OLEDs in future." @default.
- W3045751908 created "2020-08-03" @default.
- W3045751908 creator A5030768344 @default.
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- W3045751908 creator A5046787262 @default.
- W3045751908 creator A5086389098 @default.
- W3045751908 date "2020-10-01" @default.
- W3045751908 modified "2023-09-27" @default.
- W3045751908 title "Theoretical insights into photochemical ESITP process for novel DMP-HBT-py compound*" @default.
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- W3045751908 doi "https://doi.org/10.1088/1674-1056/aba9bb" @default.
- W3045751908 hasPublicationYear "2020" @default.
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