DFT Study of Physisorption Effect of the Curcumin on CNT(8,0-6) Nanotube for Biological Applications

摘要

In the given work the adsorption properties of molecule curcumin ((1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)-1,6-heptadiene-3,5-dione) on CNT(8,0-6) nanotube were investigated by the density functional theory (DFT) in the solvent water for the first time.The non-bonded interaction effects of compounds curcumin and CNT(8,0-6) nanotube on the electronic properties,UV/Vis spectra,chemical shift tensors and natural charges were determined and discussed.The electronic spectra of the compound curcumin and the complex CNT(8,0-6)/curcumin in the solvent water were calculated by time dependent density functional theory (TD-DFT) for investigation of the maximum wavelength value of molecule Curcumin before and after the non-bonded interaction with the CNT(8,0-6) nanotube and molecular orbitals involved in the formation of absorption spectrum of the complex CNT(8,0-6)/curcumin at maximum wavelength.