研究目的
To investigate the sensing mechanism of 2-hydroxy-1-naphthaldehyde-(4-pyridinecarboxylic)-hydrazone for Al3+ based on the excited-state intramolecular proton transfer (ESIPT) and photo-induced electron transfer (PET) processes.
研究成果
The study concludes that the intramolecular hydrogen bond is enhanced in the S1 state, facilitating the ESIPT process. The presence of Al3+ blocks the ESIPT and PET processes, leading to high-intensity fluorescent emission, confirming the existence of Al3+.
研究不足
The study is theoretical and relies on computational methods, which may not fully capture all experimental conditions and variations.
1：Experimental Design and Method Selection:
The study employs density functional theory (DFT) and time-dependent density functional theory (TDDFT) methods to investigate the ESIPT and PET processes of HL. The B3LYP functional and the TZVP basis set are used for calculations. The integral equation formalism variant of the Polarizable Continuum Model (IEFPCM) is adopted to account for the solvent effect.
2：Sample Selection and Data Sources:
The study focuses on the HL molecule and its coordination with Al3+ to form an HL-Al3+ complex in aqueous solution.
3：List of Experimental Equipment and Materials:
The Gaussian 16 suite is used for all theoretical calculations.
4：Experimental Procedures and Operational Workflow:
The geometries of HL-Enol, HL-Keto, and HL-Open forms are optimized using the B3LYP/TZVP methods. Potential energy curves (PECs) of HL are scanned to investigate the ESIPT process.
5：Data Analysis Methods:
The study analyzes major bond parameters, infrared (IR) vibrational spectra, frontier molecular orbitals (MOs), and reduced density gradient (RDG) to discuss the characteristics of intramolecular hydrogen bond.
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