研究目的
To theoretically explore the excited state dynamical behaviors and proton transfer mechanism of a novel fluorescent sensor molecule (abbreviated as '2') using DFT and TDDFT methods, clarifying its ESIPT process and explaining previous experimental results.
研究成果
The dual intramolecular hydrogen bonds in the molecule are strengthened in the S1 state, facilitating an excited state single proton transfer (ESSPT) reaction with a low barrier. This mechanism explains the experimental fluorescence peaks and confirms the ESSPT process, providing insights for future applications in lighting technologies.
研究不足
The study is theoretical and computational, relying on approximations in DFT/TDDFT methods; it does not involve experimental validation and may have limitations in accurately modeling solvent effects or dynamic processes.
1：Experimental Design and Method Selection:
The study employs density functional theory (DFT) and time-dependent density functional theory (TDDFT) methods with the B3LYP functional and TZVP basis set in Gaussian 09 program. The polarizable continuum model (PCM) using IEFPCM is used to simulate acetonitrile solvent conditions.
2：Sample Selection and Data Sources:
The molecule '2' is based on a previous experimental study (Sensors Actuat B-Chem. 2018, 263, 585).
3：5). List of Experimental Equipment and Materials:
3. List of Experimental Equipment and Materials: Computational software (Gaussian 09) is used; no physical equipment is mentioned.
4：Experimental Procedures and Operational Workflow:
Structural optimizations, vibrational analyses, and potential energy curve constructions are performed for S0 and S1 states. IR vibrational spectra and charge density differences are calculated.
5：Data Analysis Methods:
AIM theory is used for hydrogen bond analysis; potential energy barriers and fluorescence peaks are compared to experimental data.
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