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- W2389667257 abstract "With Gaussian 98 package,the ground state and the first singlet-excited state of some amino pyrimidine compounds are optimized by B3LYP/6-311G* and CIS method,respectively.Base on the optimized configurations above,their absorption maximum λmax and emission maximum λ*max are calculated by TD-DFT method.The method of regression shows a linear relationship between the observed absorption half-band width Δλ1/2 and the difference between the emission maximum and absorption maximum S.Based on the relationship obtained,the absorption half-band width of other amino pyrimidine derivatives in the same series is predicted,and the agreement with observed values is good." @default.
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- W2389667257 date "2008-01-01" @default.
- W2389667257 modified "2023-09-26" @default.
- W2389667257 title "Absorption Half-Band Width of Some Amino Pyrimidine Compounds" @default.
- W2389667257 hasPublicationYear "2008" @default.
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