Jacquemin, Denis published the artcileTD-DFT performance for the visible absorption spectra of organic dyes: Conventional versus long-range hybrids, Synthetic Route of 1821-27-8, the publication is Journal of Chemical Theory and Computation (2008), 4(1), 123-135, database is CAplus and MEDLINE.
The ¦Ð ¡ú ¦Ð* transitions of more than 100 organic dyes from the major classes of chromophores (quinones, diazo, …) have been investigated using a time-dependent d. functional theory procedure relying on large at. basis sets and the systematic modeling of solvent effects. These calculations have been performed with pure (PBE) as well as conventional (PBE0) and long-range (LR) corrected hybrid functionals (LC-PBE, LC-¦ØPBE, and CAM-B3LYP). The computed wavelengths are systematically guided by the percentage of exact exchange included at intermediate interelectronic distance, i.e., the ¦Ëmax value always follows the PBE > PBE0 > CAM-B3LYP > LC-PBE > LC-¦ØPBE > HF sequence. The functional giving the best estimates of the exptl. transition energies may vary, but PBE0 and CAM-B3LYP tend to outperform all other approaches. The latter functional is shown to be especially adequate to treat mols. with delocalized excited states. The mean absolute error provided by PBE0 is 22 nm (0.14 eV) with no deviation exceeding 100 nm (0.50 eV): PBE0 is able to deliver reasonable estimates of the color of most organic dyes of practical or industrial interest. By using a calibration curve, we found that the LR functionals systematically allow an even more consistent description of the low-lying excited-state energies than the conventional hybrids. Indeed, linearly corrected LR approaches yield an average error of 10 nm for each dye family. Therefore, when such statistical treatments can be designed for given sets of dyes, a simple and rapid theor. procedure allows both a chem. sound and a numerically accurate description of the absorption wavelengths.
Journal of Chemical Theory and Computation published new progress about 1821-27-8. 1821-27-8 belongs to catalysis-chemistry, auxiliary class Nitro Compound,Amine,Benzene, name is Bis(4-nitrophenyl)amine, and the molecular formula is C12H9N3O4, Synthetic Route of 1821-27-8.
Referemce:
https://courses.lumenlearning.com/boundless-chemistry/chapter/catalysis/,
Catalysis – Wikipedia