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Five pyrazolate bridged platinum(II) complexes have been investigated with density functional theory (DFT) and time-dependent density functional theory (TDDFT). In contrast to common pyrazolate bridged platinum(II) complexes, these complexes have same pyrazolate bridged ligand while different cyclometalated C^N ligands. To explore the effects of Pt–Pt interaction on spectra and excited state properties,...
The geometries, energies, and electronic properties of a series of phosphorescent Ir(III) complexes including FIrpic, FIrmpic, FIrpca, and FIrprza have been characterized within density functional theory DFT calculations, which can reproduce and rationalize experimental results. The properties of excited states of the Ir(III) complexes were characterized by the configuration interaction with single-excitation...
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