【摘要】 本文运用密度泛函理论（DFT）研究了四氮杂环庚烯底物（M₀）及其噻吩衍生物（M₁～M₄）的HOMO与LUMO能量、电离能（IP）、电子亲和势（EA）以及重组能（λ）。运用含时密度泛函理论（TDDFT）计算上述化合物的吸收与荧光光谱。结果表明,对于M₀～M₄分子,■电子跃迁均归属于相应分子HOMO、LUMO之间的■跃迁,S₁态均为明态。引入噻吩对上述化合物的光物理性质产生深刻影响。■电子跃迁振子强度由相对较强（M₀～M₁）变成最强（M₂～M₄）。随着噻吩环增多,计算的IP、λ值依次降低而EA值依次增大,表明相应空穴、电子的注入与传输能力依次增强。λ_electron与λ_hole差值小（≤0.09 eV）,表明空穴、电子传输平衡性好。所有计算结果暗示M₃～M₄分子可用作有机发光二极管（OLEDs）的空穴、电子注入和传输材料。更多还原

【Abstract】 Herein,HOMO and LUMO energies,ionization potentials（IP）,electron affinities（EA）and reorganization energies（λ）of tetrazacyclopentazulene substrate（M₀）and its thiophene derivatives（M₁～M₄）are investigated using density functional theory（DFT）.The absorption and fluorescence emission of these compounds have also been calculated by time-dependent density functional theory（TDDFT）.For all M₀～M₄ molecules,■ electronic transitions are assigned to optically allowed■ between HOMO and LUMO.The addition of thiophene rings can produce a remarkable influence on the photophysical properties.The ■ transition oscillator strengths change from relative stronger（in M₀～M₁）to the strongest（in M₂～M₄）.With the increasing in conjugated length,the computed IP and λ values decrease in turn with the increase of the corresponding EA values,and this indicates that the capacity of hole and electron transport/injection increases.The differences between λ_electron and λ_hole are small（≤0.09 eV）,indicating that the balance between hole-transfer and electron-transfer is good.All the calculated results suggest that M₃～M₄ can be used as hole and electron transport/injection materials in organic light-emitting diodes.更多还原