Citation: WANG Xiao-Feng, ZUO Guo-Fang, LI Zhi-Feng, LI Hui-Xue. Theoretical Study of the Phosphorescence Spectrum of Tris(2-phenylpyridine)iridium Using the Displaced Harmonic Oscillator Model[J]. Acta Physico-Chimica Sinica, ;2015, 31(9): 1667-1676. doi: 10.3866/PKU.WHXB201507092 shu

Theoretical Study of the Phosphorescence Spectrum of Tris(2-phenylpyridine)iridium Using the Displaced Harmonic Oscillator Model

1.
College of Chemical Engineering and Technology, Tianshui Normal University, Tianshui 741001, Gansu Province, P. R. China

Received Date: 7 May 2015
Available Online: 9 July 2015
Fund Project: 国家自然科学基金(21465021, 21463023) (21465021, 21463023) 教育部重点项目(211189) (211189) 甘肃省自然科学基金(1208RJZE139) (1208RJZE139) 甘肃省高校领军人才项目(11zx-04) (11zx-04)

We present a comprehensive investigation of the phosphorescence spectrum of Ir(ppy)₃ (ppy = 2-phenylpyridine), which is greatly influenced by vibration of the complex. General formalism of the emission spectrum is derived using a thermal vibration correlation function formalism for the transition between two adiabatic electronic states in polyatomic molecules. Displacements and Duschinsky rotation of potential energy surfaces are included within the framework of a multidimensional harmonic oscillator model. This formalism gives a reliable description of the emission spectrum of Ir(ppy)₃. The calculated results indicated that the 0→1 transition between the T₁ state and the S₀ state makes a large contribution to the emission spectrum, especially the vibrational modes below 1600 cm^-1. The breathing vibration of the ligands and the CC and CN stretching vibrations of benzene and pyridine rings are the main reasons for the appearance of the shoulder peak in the spectrum. The Boltzmann distribution makes the intensities of both the main and the shoulder peaks decrease, and the peaks are close together. When coupled with first-principles density functional theory (DFT) calculations, the present approach appears to be an effective tool to obtain a quantitative description and detailed understanding of the spectra and photophysical processes of polyatomic molecules.
- Theoretical study,
- Phosphorescence spectrum,
- Displaced harmonic oscillator model,
- Ir(ppy)₃
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