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- W2354512996 abstract "The structures of 5,7′-(iminomethyl)-bis-8-hydroxyquinoline(5,7′-iminomethylq2) and its metal-organic complexes M(5,7′-iminomethylq2)2(M=Zn,Mg,Be) were optimized at B3LYP/6-31G level.The absorption spectra based on the above structure were obtained by the time-dependent density functional theory TD-B3LYP with the 6-31G basis set.At the same time,dihydrogen bond in 5,7′-iminomethylq2 and M(5,7′-iminomethylq2)2 were studied with NBO and AIM analysis.The calculated results of absorption spectrum for 5,7′-iminomethylq2 has good agreement with the experimental data.All complexes are excellent electrontransporting materials,absorption spectrum wave bands of which can be tuned little by different metals on the li-gand of 5,7′-(iminomethyl)-bis-8-hydroxyquinoline anion.The absorption of M(5,7′-iminomethylq2)2 have a substance red shift compared with that of 5,7′-iminomethylq2.There are also hydrogen bonds in the molecules,which make the molecules more stable." @default.
- W2354512996 created "2016-06-24" @default.
- W2354512996 creator A5001207489 @default.
- W2354512996 date "2009-01-01" @default.
- W2354512996 modified "2023-09-23" @default.
- W2354512996 title "Theory Studies of 5,7′-(Iminomethyl)-bis-8-hydroxyquinoline and Its Metal-organic Complexes via DFT,NBO and AIM" @default.
- W2354512996 hasPublicationYear "2009" @default.
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