Electronegativity effect on the ESIPT process of 4′‐N,N‐dimethylamino‐3‐hydroxyflavone (DMA3HF) and its derivatives
Zhiqiang Liu,
Ligang Han,
Xiali Wang
et al.
Abstract:Abstract4′‐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, fro… Show more
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