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

  • Baozhu YangEmail author
  • Shuang Huang
  • Shiping Luo
Regular Article


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).


Spin–orbit coupling Intersystem crossing Quantum yield Platinum(II) complex Phosphorescence Excited state 



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.

Supplementary material

214_2019_2466_MOESM1_ESM.docx (1.4 mb)
Supplementary material 1 (DOCX 1443 kb)


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Copyright information

© Springer-Verlag GmbH Germany, part of Springer Nature 2019

Authors and Affiliations

  1. 1.Jiangsu Key Laboratory of Advanced Catalytic Materials and Technology, Advanced Catalysis and Green Manufacturing Collaborative Innovation Center, School of Petrochemical EngineeringChangzhou UniversityChangzhouChina
  2. 2.School of Mathematics and PhysicsChangzhou UniversityChangzhouChina

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