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有机电致发光材料是国际上的研究热点之一。本文采用量子化学方法,研究了环戊二噻吩CH2和SiH2取代对其与2,1,3-苯并噻二唑和三苯胺的化合物光电性质的影响。研究结果表明,CH2取代对母体分子的电子和光谱性质的影响比SiH2取代明显。SiH2取代使吸收和发射光谱的振子强度增大的程度大于CH2取代,更有利于发光强度的提高。CH2和SiH2取代衍生物的空穴和电子重组能的差值极小,可以作为有机电致发光二极管中双极性电荷传输材料。静电势能结果表明,SiH2取代衍生物的稳定性高于母体分子的稳定性。通过探索分子结构与性质间关系,为实验设计合成新的有机电致发光材料提供了理论支持。
Organic electroluminescent material is one of the hot spots in the world. In this paper, quantum chemical methods were used to study the influence of cyclopentadithiophene CH2 and SiH2 substitution on the photoelectric properties of 2,1,3-benzothiadiazole and triphenylamine compounds. The results show that the effect of CH2 substitution on the electronic and spectroscopic properties of the parent molecule is more pronounced than that of SiH2. SiH2 substitution makes the absorption and emission spectra oscillator strength greater than the CH2 substitution, more conducive to the improvement of luminous intensity. The difference between the hole and electron recombination energies of CH2 and SiH2 substituted derivatives is very small and can be used as a bipolar charge transport material in organic electroluminescent diodes. Electrostatic potential energy results show that the stability of SiH2 substituted derivatives is higher than the stability of the parent molecule. By exploring the relationship between molecular structure and properties, it provides theoretical support for the experimental design and synthesis of new organic electroluminescent materials.