Transition metal complex, polymer, mixture, composition, and organic electronic device
A technology of transition metals and complexes, which is applied in transition metal complexes, polymers, compositions and organic electronic devices, and mixtures, which can solve problems such as lifespan improvement, and achieve improved light extraction efficiency, high stability, and good luminous performance. Effect
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[0201] 1. Transition metal complexes and their energy structures
[0202]
[0203] The energy levels of transition metal complexes can be obtained through quantum calculations, such as using TD-DFT (time-dependent density functional theory) through Gaussian03W (Gaussian Inc.). For specific simulation methods, please refer to WO2011141110. First, the semi-empirical method "Ground State / Hartree-Fock / Default Spin / LanL2MB" (Charge 0 / Spin Singlet) is used to optimize the molecular geometry, and then the energy structure of organic molecules is determined by the TD-DFT (time-dependent density functional theory) method Calculate "TD-SCF / DFT / Default Spin / B3PW91 / gen geom=connectivity pseudo=lanl2" (Charge0 / Spin Singlet). The HOMO and LUMO energy levels are calculated according to the calibration formula below, and S1 and T1 are used directly.
[0204] HOMO(eV)=((HOMO(Gaussian)×27.212)–0.9899) / 1.1206
[0205] LUMO(eV)=((LUMO(Gaussian)×27.212)–2.0041) / 1.385
[0206] Among them, HOM...
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