Theoretical insight into a series of cyclometalated platinum(II) complexes with the substituted 2-phenylimidazole ligand

ABSTRACT

The photophysical properties of a series of platinum(II) complexes have been theoretically investigated. The effect of the electron-withdrawing and electron-donating substituents on charge injection, transport, absorption and phosphorescent properties has been studied. For complexes 1–5, the phosphorescence at 474, 453, 451, 524 and 461 nm are assigned to ³MLCT(triplet metal-to-ligand charge transfer)/³ILCT(triplet intraligand charge transfer). In addition, ionization potential (IP), electron affinities (EA) and reorganization energy have also been analyzed to evaluate the charge transfer and balance properties between hole and electron. The calculated results show the complex 2 possibly possesses the largest radiative decay rate value among these studied complexes.

KEYWORDS:

• DFT
• OLED
• phosphorescence
• platinum
• TDDFT

Funding

The authors are grateful to the financial aid from the Science and Technology Research Project for the Thirteenth Five-year Plan of Education Department of Jilin Province of China (Grant No. JJKH20170604KJ), the Science and Technology Project of the Education Department of Jilin Province (Grant No. 2016362), the Science and Technology Innovation Fund of Changchun University of Science and Technology (Grant Nos. XJJLG-2014-12, XJJLG-2015-07), the Program of Science and Technology Development Plan of Jilin Province of China (Grant No. 20140520090JH), and the Fund for Doctoral Scientific Research Startup of Changchun University of Science and Technology (Grant No. 40301855).