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- W2367232912 abstract "For alizarin and its AcO- complexes,their geometry configurations were optimized by using the DFT/B3LYP/6-31+G method.The conformation changes of the host and the supra-molecular interactions between the host and anion the complexes,have been investigated from the geometry configuration parameters,the Mulliken charge analysis and the frontier orbital energies.Then,the UV-Vis spectrum data of the host and its anion complexes were obtained by TD-B3LYP/6-31+G method.On the basis of the shift of the wavelength at the typical absorbance peaks,we explained the experimental findings that alizarin and AcO- host-guest complexes were formed throudh hydrogen bonds.It was concluded that alizarin is of the supra-molecular interaction with AcO-and capable of the strong anion recognition in acetonitrile." @default.
- W2367232912 created "2016-06-24" @default.
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- W2367232912 date "2012-01-01" @default.
- W2367232912 modified "2023-09-28" @default.
- W2367232912 title "A DFT study on supra-molecular interaction between alizarin and AcO~- anion" @default.
- W2367232912 hasPublicationYear "2012" @default.
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