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A theoretical research on intersystem crossing, radiative and nonradiative rates of cyclometalated platinum(II) complexes

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Abstract

A series of cyclometalated platinum(II) complexes with similar molecular structures but distinct phosphorescence quantum yields were investigated. To explore the intersystem crossing (ISC) and radiative decay processes, we investigated the absorption and phosphorescence properties, spin–orbit coupling matrix elements, major ISC channels and phosphorescent transition rates. For the temperature-dependent nonradiative decay processes, the metal-centered excited states (3MC), the transition states, and the minimum energy crossing points were investigated with theoretical calculations. The way of temperature-independent nonradiative decay which has weak influence on nonradiative decay rate was also compared through the calculation of reorganization energy (λ).

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Acknowledgements

This work is supported by the National Natural Science Foundation of China (Grant Number 11404041). Thanks to the institute of Theoretical Chemistry of Jilin University, the High Performance Computation Laboratory of Changzhou University, and Advanced Catalysis and Green Manufacturing Collaborative Innovation Center of Changzhou University.

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Authors and Affiliations

  1. Jiangsu Key Laboratory of Advanced Catalytic Materials and Technology, Advanced Catalysis and Green Manufacturing Collaborative Innovation Center, School of Petrochemical Engineering, Changzhou University, Changzhou, 213164, China

    Baozhu Yang & Shiping Luo

  2. School of Mathematics and Physics, Changzhou University, Changzhou, 213164, China

    Shuang Huang

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  1. Baozhu Yang
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Correspondence to Baozhu Yang.

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Yang, B., Huang, S. & Luo, S. A theoretical research on intersystem crossing, radiative and nonradiative rates of cyclometalated platinum(II) complexes. Theor Chem Acc 138, 77 (2019). https://doi.org/10.1007/s00214-019-2466-6

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