標題: Theoretical study of the substituent effect controlling the radiative and non-radiative decay processes of platinum(II) complexes
作者: Shen, Wei
Zhang, Wenting
Zhu, Chaoyuan
應用化學系
應用化學系分子科學碩博班
Department of Applied Chemistry
Institute of Molecular science
公開日期: 14-Sep-2017
摘要: Six platinum complexes bearing different electron-withdrawing groups (-CN, -NO2, -o-carborane, -SF5 and -CF2CF2CF3) have been designed to explore the electron-withdrawing capability and the conjugative effect of the substituents, and density functional theory (DFT) and time-dependent density functional theory (TDDFT) calculations have been performed to determine their electronic structures and phosphorescent properties. Three factors, including the oscillator strength mu(S-n) for S-0-S-n excitations, the energy gap between the triplet and singlet states DE(Sn-T1) and the spin-orbital coupling < T-1|(H) over cap (SOC)| S-n >, have been calculated to analyze the radiative processes. In addition, temperature-independent, temperature-dependent and triplet-triplet annihilation (TTA) have been analyzed to determine the non-radiative decay processes. Introducing strong electron-withdrawing groups into phosphorescent transition-metal complexes has a significant impact on the phosphorescent properties and some regularity besides the inductive effect (the electron-withdrawing capability) and the conjugative effect of the substituents. The stronger electron-withdrawing capability and smaller conjugative effect can give rise to blue-shifted emission behavior and give larger radiative decay rate constants. The results demonstrate that complex 4 (-NO2 substituted) and complex 2 (-o-carborane) are possible candidates for blue-emitting materials.
URI: http://dx.doi.org/10.1039/c7cp04376g
http://hdl.handle.net/11536/145987
ISSN: 1463-9076
DOI: 10.1039/c7cp04376g
期刊: PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume: 19
起始頁: 23532
結束頁: 23540
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