Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
9591021 | Journal of Molecular Structure: THEOCHEM | 2005 | 4 Pages |
Abstract
In order to predict the absorption half-band width, the ground state and the first singlet-excited state configurations of some azobenzene compounds are calculated by B3LYP/6-311G* and CIS methods, respectively. Based on the configurations obtained above, the absorption maximum and emission maximum are calculated by TD-DFT method, the results are in good agreement with observed values. Further study shows a linear relationship between Îλ1/2 (the observed absorption half-band width) and S (the difference between the emission maximum and absorption maximum). According to the relationship obtained, the absorption half-band width of other azobenzene derivatives in the same series could be predicted successfully.
Keywords
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Junna Liu, Shenfeng Yuan, Zhirong Chen,