Affiliation:
1. School of Biological Engineering Dalian Polytechnic University Dalian People's Republic of China
2. College of Physics and Electronic Information Luoyang Normal University Luoyang People's Republic of China
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, 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.
Subject
Organic Chemistry,Physical and Theoretical Chemistry