《Tab.2Electrochemical properties and triplet energy of SFXPz》

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《"吩噻嗪功能化的螺-9,9'-氧杂蒽芴的设计、合成及其光电性质与分子结构间的相互关系研究（英文）"》

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The influence of carrier transporting groups on the frontier molecular orbitals（FMOs）was further researched by density functional theory（DFT）calculations，and the relevant data were listed in Tab.1.The HOMO and LUMO energy levels are-4.89 e V and-1.21 e V，respectively，which are mainly localized on phenothiazine and fluorene，respectively.The complete separation of HOMO and LUMO between phenothiazine and fluorene is helpful to efficient hole-and electron-transporting characteries，and prevent the reverse energy transfer[23].In addition，the electrochemical properties of SFXPz were further studied by cyclic voltammetry measurements（Tab.2 and Fig.4）.The HOMO（-6.15 eV）and LUMO（-1.82 eV）were estimated from the oxidation and reduction threshold of the compound.The energy gap（Eg，4.33 eV）was calculated from the difference of HOMO and LUMO.Compared to the corresponding data of SFX-Cz based our previous work[17]，HOMO and LUMO of the compound are decreased and rised，respectively.Consequently，an enlarged Egis realized，which is necessary to construct high-efficient blue PhOLEDs[19].