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Updated: Feb 24, 2026
Amide Coupling Reaction for the Synthesis of Bispyridine-based Ligands and Their Complexation to Platinum as Dinuclear Anticancer Agents
Published on: May 28, 2014
Theoretical study of the substituent effect controlling the radiative and non-radiative decay processes of
Wei Shen1, Wenting Zhang2, Chaoyuan Zhu3
1Department of Applied Chemistry, Institute of Molecular Science and Center for Interdisciplinary Molecular Science, National Chiao-Tung University, Hsinchu 30010, Taiwan. cyzhu@mail.nctu.edu.tw and School of Chemistry and Chemical Engineering, Southwest University, Chongqing, P. R. China.
Abstract:
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 μ(Sn) for S0-Sn excitations, the energy gap between the triplet and singlet states ΔE(Sn-T1) and the spin-orbital coupling 〈T1|ĤSOC|Sn〉, 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.
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