A TD-DFT study of the absorption spectra of fast dye salts

作者：Jacquemin D^*; Preat J; Perpete EA

来源：Chemical Physics Letters, 2005, 410(4-6): 254-259.

DOI：10.1016/j.cplett.2005.05.081

The UV/visible spectra of a series of diazonium. (N-2(+)) fast dyes have been evaluated by using a time-dependent density functional theory approach explicitly taking into account bulk solvation effects. Using the PBEO functional with the 6-311 G(2d,2p) atomic basis set, the agreement between theory and experiment is excellent for these cationic species. The effects on the spectra of chemical substitution are analysed.

• 出版日期2005-7-20