Neutral Pt(II) complexes bearing tridentate dianionic 2,6-bis(1H-1,2,4-triazol-5-yl)pyridine and ancillary alkyl-substituted pyridine ligands have been synthesized and characterized. They show bright green emission, reaching 73% photoluminescence quantum yield in deareated chloroform solution, which can be assigned to a predominantly metal-perturbed ligand-centered phosphorescence. We have followed two strategies to preserve the spectral purity of the monomeric species by varying the substituents on the chromophoric or on the ancillary ligands. However, variations in the substitution patterns only modestly affected the radiative and radiationless deactivation rate constants of the monomers. Photophysical and electrochemical properties have been measured for all the complexes and correlated with calculations using time-dependent density functional theory. The electroluminescence spectra of the brightest, nonaggregating derivative showed a better color purity than that of iridium(III) tris(phenylpyridine), thus proving that aggregation was hindered in a running electroluminescent device.
A currenl.density-functiona1 theory is formulated in terms of the physical gauge-invariant current density instead of the 'paramagnetic' or canonical current density used previously by Vignale and Rasolt. The appropriate energy functional is obtained by a pmeedure of 'constrained search'. An equivalent Hohenberg-Kohn theorem is also proved and KohnSham equations are derived. The possibilify of local approximations is discussed. As a by-product a generalized Ritz inequality for systems in a magnetic field is found.
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