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- W2356076632 abstract "The structures of four lophine derivatives have been optimized at DFT/B3LYP//6-31G* method.Based on the obtained stable molecular configuration,we calculated electronic structure and adopted the finite field(FF) method to analyze the second-order nonlinear optical(NLO) properties.Time dependent density functional theory(TD-DFT) methods were employed to calculate absorption spectra of these molecules.The results show that planar conjugation has been changed and the total virtual value of second-order polarizability(βtot) reduced by introducing a benzyl in 3-imidazole and a nitro in 4,5-pyridine ring to lophine.The two groups induce blue-shift in the absorption spectra.Also,it is found that the λmax of a and c are mainly from the π→π* electronic transition of HOMO → LUMO in CH2Cl2,The λmax of b and d are mainly from the π→π* electronic transition of HOMO → LUMO+2 in CH2Cl2." @default.
- W2356076632 created "2016-06-24" @default.
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- W2356076632 date "2012-01-01" @default.
- W2356076632 modified "2023-09-23" @default.
- W2356076632 title "Theoretical studies on electronic structures and spectra properties of lophine derivatives" @default.
- W2356076632 hasPublicationYear "2012" @default.
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