Effect of Ligands on the Photoluminescence Performance of Ir(III) Complexes: A Theoretical Exploration

Jian Po Zhang; Li Jin; Xing Jin; Xiu Yun Sun; Fu Quan Bai

doi:10.4028/www.scientific.net/AMR.798-799.219

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HomeAdvanced Materials ResearchAdvanced Materials Research Vols. 798-799Effect of Ligands on the Photoluminescence...

Effect of Ligands on the Photoluminescence Performance of Ir(III) Complexes: A Theoretical Exploration

Abstract:

A series of iridium (III) complexes (C^N)₂Ir (Pic) (C^N = Phi (1), Ppi (2), Mpfpi (3), and Cpfpi (4) have been investigated theoretically to explore their electronic structures and spectroscopic properties. The calculate bond lengths of Ir-N and Ir-O in the ground state agree well with the corresponding experimental results. At the TD-DFT and PCM levels, 1-4 give rise to absorptions at 359, 360, 348, and 335 nm and phosphorescent emissions at 454 , 469, 441, and 425 nm, respectively. The transitions of 1-4 are all attributed to {[d (Ir)+π (C^N)][π*(C^N) or π*(Pic)]} charge transfer. It is shown that the emissions are significantly dominated by the metal participating in the frontier molecular orbitals and affected by the C^N ligands.

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Advanced Materials Research (Volumes 798-799)

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219-222

DOI:

https://doi.org/10.4028/www.scientific.net/AMR.798-799.219

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Online since:

September 2013

Authors:

Jian Po Zhang, Li Jin, Xing Jin, Xiu Yun Sun, Fu Quan Bai

Keywords:

OLED, PBE0 Functional, Ridium (III) Complexes, Spectroscopic Properties

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