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Theoretical study of substituent effect controlling the radiative and non-radiative decay processes of platinum(II) complexes

Abstract

Six platinum complexes bearing different electron-withdrawing groups (-CN, -NO2, -o-carborane, -SF5 and -CF2CF2CF3) have been designed for exploring the electron-withdrawing capability and the conjugative effect of substituents, and density functional theory (DFT) and time-dependent density functional theory (TDDFT) calculations have been performed for determining their electronic structures and phosphorescent properties. Three factors including oscillator strengths μ(Sn) for S0-Sn excitations, energy gaps between triplet and singlet states ΔE(Sn–T1) and the spin-orbital coupling ⟨T_1│H @#x0302;_SOC│S_n ⟩ have been calculated for analyzing the radiative processes. While, temperature-independent, temperature-dependent and triplet-triplet annihilation (TTA) have been analyzed for determining non-radiative decay processes. By introducing strong electron-withdrawing groups into phosphorescent transition-metal complexes, it plays significant impacts on phosphorescent properties and some regularity besides inductive effect (the electron-withdrawing capability) and the conjugative effect of substituents. The stronger electron-withdrawing capability and smaller conjugative effect can rise to blue-shifted emission behavior and give larger radiative decay rate constants. The results demonstrate complex 4 (-NO2 substituted) and complex 2 (-o-carborane) as a possible candidate of blue-emitting materials.

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Publication details

The article was received on 29 Jun 2017, accepted on 10 Aug 2017 and first published on 10 Aug 2017


Article type: Paper
DOI: 10.1039/C7CP04376G
Citation: Phys. Chem. Chem. Phys., 2017, Accepted Manuscript
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    Theoretical study of substituent effect controlling the radiative and non-radiative decay processes of platinum(II) complexes

    W. Shen, W. Zhang and C. Y. Zhu, Phys. Chem. Chem. Phys., 2017, Accepted Manuscript , DOI: 10.1039/C7CP04376G

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