Density functional theory investigation on iridium(iii) complexes for efficient blue electrophosphorescence.

24 The conclusion that we can draw from these researches is that the emission wavelength can be easily tuned through subtle changes in the ligands and a deep understanding of the structure–property relationships is quite significant in designing and synthesizing potentially highly efficient true-blue emitting complexes. 34 The developments of computing equipment and methods make quantum calculation become an increasingly powerful tool for chemists and the quantum calculation shows significant advantages in many fields, in particular in elucidating the structure–property relationships.

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