《Table 5.Electronic Absorption Spectrum of the Curcumin Calculated by the TDB3LYP/6-31G*Method》

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

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*H-HOMO，L-LUMO

The theoretical absorption spectra of the optimized compounds，such as the molecule curcumin and the complex CNT（8，0-6）/Curcumin，were calculated in the solvent water using the TDB3LYP/6-31G*method.20 excited states were considered for the calculation equations（Table 5）.As can be seen from Table 5，the strong absorption peak in the electronic absorption spectrum of the compound Curcumin atλmax=404 nm is observed at oscillator strength f=0.44.This maximum wavelength due to the charge transfer of electron into the excited state S0→S1 is related to three configurations for electron excitations（ （H-4→L），(H-2→L） and（H→L）) .The transition from HOMO to LUMO（H→L）is mainly responsible for the formation of the maximum wavelength at 404 nm（Table 5）.Fig.8 shows the shape of molecular orbitals participants atλmax=404nm.According to Fig.8 and as it has already been mentioned，most of the charge transfer from HOMO to LUMO in the molecule Curcumin is due to the contribution ofπbonds and lone pairs of the oxygen atoms.The other important excited states are S0→S4，S0→S7 and S0→S13 at 346 nm（f=0.34），315 nm（f=0.32），and 247 nm（f=0.26），respectively.The other excited states of the compound Curcumin have very small intensity（Table 5）.The calculated electronic absorption spectrum of the compound Curcumin in the solvent water is observed in Fig.9.