| Issue |
EPL
Volume 153, Number 2, January 2026
|
|
|---|---|---|
| Article Number | 25001 | |
| Number of page(s) | 5 | |
| Section | Atomic, molecular and optical physics | |
| DOI | https://doi.org/10.1209/0295-5075/ae333c | |
| Published online | 20 January 2026 | |
A DFT/TDDFT study of solvent polarity relevant ESIPT behavior for 3H-DC fluorophore
1 School of Mechanical and Vehicular Engineering, Jilin Engineering Normal University - Changchun, China
2 Research Center of Advanced Biological Manufacture, Dalian National Laboratory for Clean Energy, Dalian Institute of Chemical Physics, Chinese Academy of Sciences - Dalian, China
Received: 17 July 2025
Accepted: 5 January 2025
Abstract
The molecular properties of the semi-aliphatic polyimide derivative with incorporating bulky hydrogen side groups (3H-DC) in solvents are studied theoretically. The optimal reaction path can be found to regulate an excited state intramolecular proton transfer (ESIPT) reaction. The strength of the hydrogen bond increases significantly, and contributes to the ESIPT reaction providing the driving force. From the rearrangement of charge, electron density distribution is also an extremely important positive factor in the ESIPT process. The potential barrier sizes in different solvents are compared, basing on which we present the increase of solvent polarity which promotes the occurrence of the ESIPT reaction for 3H-DC fluorophore.
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