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How do the Ligands Influence Quantum Yields of Cyclometalated Platinum(II) Complexes, A Theoretical Research

Abstract

A series of cyclometalated platinum(II) complexes have been investigated with TDDFT method. These complexes have similar structures but distinct phosphorescence quantum yields. The theoretical calculations were carried out to explain the differences of quantum yields from the conjugation effect of cyclometalated ligand, molecular rigidity and ligand-field strength of monodentate ligand. The radiative decay rate constants (kr) have been discussed with the oscillator strength (fn), the strength of spin−orbit coupling (SOC) interaction between the lowest energy triplet excited state (T1) and singlet excited states (Sn), and the energy gaps between E(T1) and E(Sn). To illustrate the nonradiative decay processes, the transition states (TS) between the triplet metal-centered state (3MC) and T1 states have been optimized. In addition, the minimum energy crossing points (MECPs) between 3MC and ground states (S0) were optimized. At last, the potential energy curves along the nonradiative decay pathways are simulated. To obtain phosphorescent complex with high quantum yield, the complex should keep molecular rigidity well on S1 and T1 state, while show significant structural distortion at MECP structure.

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Publication details

The article was received on 25 Apr 2017, accepted on 08 Aug 2017 and first published on 08 Aug 2017


Article type: Paper
DOI: 10.1039/C7CP02710A
Citation: Phys. Chem. Chem. Phys., 2017, Accepted Manuscript
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    How do the Ligands Influence Quantum Yields of Cyclometalated Platinum(II) Complexes, A Theoretical Research

    B. Yang, S. Huang and J. Wang, Phys. Chem. Chem. Phys., 2017, Accepted Manuscript , DOI: 10.1039/C7CP02710A

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