A DFT/TD-DFT Study on the ESIPT-Type Flavonoid Derivatives with High Emission Intensity

A DFT/TD-DFT Study on the ESIPT-Type Flavonoid Derivatives with High Emission Intensity

To reveal the influence of different substituents on the excited-state intramolecular proton transfer (ESIPT) process and photophysical properties of 4′-N, N-dimethylamino-3-hydroxyflavone (DMA3HF), two novel molecules (DMA3HF-CN and DMA3HF-NH<sub>2</sub>) were designed by introducing th...

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Bibliographic Details
Main Authors: Xiangrui Yu, Changjiao Shang, Yunjian Cao, Jingang Cui, Chaofan Sun
Format: Article
Language:English
Published: MDPI AG 2022-04-01
Series:Materials
Subjects:
excited-state intramolecular proton transfer
photophysical property
density functional theory
intramolecular hydrogen bond
substitution effect
Online Access:https://www.mdpi.com/1996-1944/15/8/2896

Internet

https://www.mdpi.com/1996-1944/15/8/2896

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