Investigation on the mechanism of ESIPT of 2-hydroxy-1-naphthaldehyde-(4-pyridinecarboxylic)-hydrazone and detection of Al3 ion
Investigation on the mechanism of ESIPT of 2-hydroxy-1-naphthaldehyde-(4-pyridinecarboxylic)-hydrazone and detection of Al3 ion
复制标题
2-羟基-1-萘醛-(4-吡啶甲酸)-腙的ESIPT机理研究及Al3离子检测
DOI：
10.1139/cjp-2018-0503
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发表时间：
2019
影响因子：
1.2
通讯作者：
Yuzhi Song
中科院分区：
文献类型：
--
作者：
Songsong Liu;Jie Pan;Dongmei Wei;Jihua Xu;Yong Zhou;Yuzhi Song
基于激发态分子内质子转移（ESIPT）和光诱导电子转移（PET）过程研究了2-羟基-1-萘醛-(4-吡啶羧基)-腙对Al3+的传感机制。计算了吸收光谱和荧光光谱，与实验结果一致。通过分析主要键参数、红外振动光谱以及前沿分子轨道，可以得出氢键在第一单重激发态（S1）增强的结论，这也可以通过约化密度梯度函数可视化。还扫描了势能曲线，这可以阐明 ESIPT 过程更有可能发生在 S1 状态。分子构型和荧光发射强度的变化证实，ESIPT 和 PET 过程在 Al3+ 存在的情况下被禁止。
The sensing mechanism of 2-hydroxy-1-naphthaldehyde-(4-pyridinecarboxylic)-hydrazone for Al3+is investigated based on the excited-state intramolecular proton transfer (ESIPT) and photo-induced electron transfer (PET) processes. Absorption and fluorescence spectra are calculated, which are consistent with experimental results. By analyzing the major bond parameters, infrared vibrational spectra as well as frontier molecular orbitals, it can be concluded that the hydrogen bond is enhanced in the first singlet excited state (S1), which can also be visualized by the reduced density gradient function. Potential energy curves are also scanned, which can elucidate that the ESIPT process is more likely to occur in the S1state. Changes in molecular configuration and intensity of fluorescence emission confirmed that the ESIPT and PET processes are forbidden in the presence of Al3+.