Theoretical estimation of the peak wavelengths of phosphorescence was performed at the MCSCF+SOCI/SBKJC+p level of theory for several typical platinum complexes in the research field of organic-light-emitting-diodes (OLEDs), where MCSCF+SOCI is the abbreviation of multiconfiguration self-consistent field calculations followed by second-order configuration interaction calculations. The spin–orbit coupling (SOC) integrals among low-lying electronic states of different spin multiplicities were explicitly calculated within the Z eff approximation. By using these computational methods, the experimental results for peak wavelengths of phosphorescence were reasonably explained for cis-bis[2-(2′-thienyl)pyridinato-N,C3′]platinum(II) and its derivatives. The replacement of one of the 2-(2′-thienyl)pyridinate (thpy) ligands by a 2,4-pentanedionate (acac) ligand causes a blue shift of the phosphorescent peak by about 10 nm. The use of a 1,3-bis(phenyl)propane-1,3-dionate (bpp), 1,3-bis(n-methoxyphenyl)propane-1,3-dionate (bmp), or 1,3-bis(3,4-methoxyphenyl)propane-1,3-dionate (bdmp) ligand, instead of an acac ligand, has almost no effect on the peak wavelength of phosphorescence. When a benzene ring is fused to a thpy ligand, the peak wavelength is estimated to be 613 or 651 nm for [2,2′-(4′,5′-benzo)thienyl)pyridinato-N,C3′][1,3-bis(3,4-dibutoxyphenyl)propane-1,3-dionato-O,O]platinum(II) [btpPt(bdbp)] and [1-(2′-thienyl)isoquinolyl-N,C3′][1,3-bis(3,4-dibutoxyphenyl)propane-1,3-dionato-O,O]platinum(II) [1tiqPt(bdbp)], respectively, after correction of the present computational underestimation. These theoretical estimations are in good agreement with the corresponding observations.
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