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Theoretical research on the relationships between Aromatic ligands and spectroscopic properties of Pt(II) Complexes
  • baozhu yang,
  • shuang huang
baozhu yang
Changzhou University - Wujin Campus

Corresponding Author:[email protected]

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shuang huang
Changzhou University - Wujin Campus
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A series of cyclometalated platinum(II) complexes with aromatic ligands, such as pyridyl, pyrimidinyl and pyrazolate, were investigated with theoretical calculations. To investigate the relationship between ligands with molecular orbital, molecular rigidity, electroluminescent properties and spectroscopic properties, the electrostatic potential (ESP), density-of-states (DOS), root mean squared displacement (RMSD) were calculated. On the basis of calculated absorption and phosphorescence data, the analysis of “hole” and “electron” have also been performed. From the RMSD calculations, complex 3 shows significant structural distortions on S1 state and it may be applied in thermal activation delayed fluorescence (TADF) materials. The electroluminescent properties calculations show that complex 1 is suitable for hole transport material and complex 4 can be applied in electron transport material.
10 Jan 2022Submitted to International Journal of Quantum Chemistry
10 Jan 2022Assigned to Editor
10 Jan 2022Submission Checks Completed
24 Jan 2022Reviewer(s) Assigned
24 Jan 2022Review(s) Completed, Editorial Evaluation Pending
24 Jan 2022Editorial Decision: Revise Minor