Revealing the unique properties of platinum(II) complexes with bidentate bis(o-carborane) ligands

The phosphorescent transition-metal complexes (PTMCs) with bidentate 1,1'-bis(o-carborane) (bc) ligand are theoretically studied for the first time. The DFT (density functional theory) and TD-DFT (time-dependent density functional theory) are utilized to elucidate the relationship between the structures and properties of complexes with different binding modes and the incremental number of carboranes. Compared with previous common bidentate ligands, the introduction of bulky carboranes enormously changes the electronic structures, electroluminescence properties (including phosphorescent emission band, radiative and non-radiative decay process) and intermolecular interactions of complexes. While the various binding modes between bc ligand and metal center only influence the degree of structural distortion and the intermolecular interactions. Based on our analysis, a series of complexes are designed through introducing different substituents at B(12) position to tune the phosphorescent properties of these complexes, which reveals a potentially new avenue for the design of novel PTMCs in OLEDs.

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