International Journal of Quantum Chemistry
International Journal of Quantum Chemistry
5 years ago

Density-functional theory study of the interaction mechanism and optical properties of flavonols on the boron nitride nanotubes

Density-functional theory study of the interaction mechanism and optical properties of flavonols on the boron nitride nanotubes
Hong Xu, Sheng Zhu, Guohong Fan
The flavonols are natural pigments with multiple colors. They are found ubiquitously in plants and are relevant to flower colors and the UV protection in plants. Their antioxidant, anticancer, and anti-allergic features attract researchers much attention to explore their potential applications in biological and nanomedical areas. In this study, the interaction mechanism and optical properties of four representative flavonols, on both the surface and confined in the single-walled boron nitride nanotubes (BNNTs), have been explored comparatively by self-consistent density-functional based tight-binding method (SCC-DFTB) and density-functional theory (DFT). The results indicate a stronger binding when flavonols are confined inside the BNNTs. The influence of mutual interaction between flavonols and BNNTs on the excited properties and UV/vis feature of the complex structure was studied by time-dependent DFT. Due to the interaction of flavonols with BNNTs and the weakness of the intramolecular hydrogen bond, our results indicate a red-shift of the flavonol spectra when they are outside or inside the tube. The study concludes that the properties of flavonols can be fine-tuned by the interaction with BNNTs. Flavonols are natural pigments with multiple colors, important for flower coloration and the UV protection in plants. The interaction mechanism and optical properties of four representative flavonols on boron nitride nanotubes are studied comparatively by self-consistent density-functional based tight-binding method and density-functional theory. Modeling indicates a stronger binding when flavonols are confined inside the tube, suggesting that their properties can be fine-tuned by the interaction with BNNT.

Publisher URL: http://onlinelibrary.wiley.com/resolve/doi

DOI: 10.1002/qua.25514

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