Theoretical Analyses on Phosphorescent Processes in Pt(thpy)2 and Its Derivatives

Abstract

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 Zeff 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-dio...