Zhiqiang Liu, Ligang Han, Xiali Wang, Yi Wang, Yingmin Hou
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引用次数: 0
Abstract
4′-N,N-dimethylamino-3-hydroxyflavone (DMA3HF) has antioxidant activity and excited state proton transfer (ESIPT) property. In this study, the influence of electronegativity on the ESIPT process has been studied by DFT/TD-DFT methods. Except DMA3HF, the substitutes of S and Se have been designed. The analysis of main bond parameters, infrared vibration spectra, and reduced density gradient function shows that the reduction of atomic electronegativity could promote the ESIPT process. Dihedral angle, frontier molecular orbitals and hole-electron analysis indicate that the twisted intramolecular charge transfer (TICT) process has been enhanced by the decreasing electronegativity. The results show that the decrease of atomic electronegativity is beneficial to TICT and ESIPT processess.
4′-N, n -二甲氨基-3-羟基黄酮(DMA3HF)具有抗氧化活性和激发态质子转移(ESIPT)性质。本研究采用DFT/TD-DFT方法研究电负性对ESIPT过程的影响。除DMA3HF外，还设计了S和Se的替代品。对主键参数、红外振动谱和密度梯度函数的分析表明，原子电负性的降低可以促进ESIPT过程。二面角、分子前沿轨道和空穴电子分析表明，电负性的降低增强了分子内扭曲电荷转移(TICT)过程。结果表明，原子电负性的降低有利于TICT和ESIPT工艺的发展。
期刊介绍：
The Journal of Physical Organic Chemistry is the foremost international journal devoted to the relationship between molecular structure and chemical reactivity in organic systems. It publishes Research Articles, Reviews and Mini Reviews based on research striving to understand the principles governing chemical structures in relation to activity and transformation with physical and mathematical rigor, using results derived from experimental and computational methods. Physical Organic Chemistry is a central and fundamental field with multiple applications in fields such as molecular recognition, supramolecular chemistry, catalysis, photochemistry, biological and material sciences, nanotechnology and surface science.
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