The optical and electronic properties of a series of CCC-NHC Pd and Pt complexes have been probed with density functional theory and time-dependent density functional theory calculations. These complexes are investigated for OLED applications. Computed geometries, absorption, and emission spectra have been compared to experimental data. Frontier orbitals and Natural transition orbitals (NTOs) were analyzed to understand the contributions of various electronic states involved in the radiative transitions. The influence of the substituents on the electronic properties of the metal center was studied by estimating 195Pt NMR chemical shifts and natural population analysis charge. A correlation between the Hammett constant (spara) of the substituted group and the optical/electronic properties of hypothetical substituted CCC-NHC Pd and Pt complexes is shown. The results of these computations show that the electron density at the metal center of these complexes can be tuned by proper substitution, and the absorption and emission maxima can be systematically predicted.

Theoretical study of substituted CCC-NHC palladium and platinum complexes for OLED applications

255th National Meeting (2018)

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