碳、氮和氧族元素取代对2,1,3-苯并噻二唑衍生物的电子、光谱、电荷传输性质影响的理论研究

采用量子化学方法设计并研究了一系列CH₂、NH、O和Se取代的2,1,3-苯并噻二唑衍生物的电子性质、光谱性质和电荷传输性质．采用的研究方法是从头算Hartree-Fock和密度泛函方法．研究结果表明，中心芳环的S原子分别被CH₂、NH、O和Se取代后，母体分子的电子性质、光谱性质以及电荷传输性质得到了很好的调节．根据得到的理论研究结果，在2,1,3-苯并噻二唑衍生物基础上进行结构修饰得到的一系列分子可以作为有机发光二极管中的有机发光材料.

Carbon, Nitrogen, and Chalcogen Substitution Effects on 2,1,3-Benzothiadiazole Derivative: Theoretical Investigations of Electronic, Optical, and Charge Transport Properties

A series of CH₂, NH, O, and Se substituted 2,1,3-benzothiadiazole derivatives have been de-signed and investigated computationally to elucidate their potential as organic light-emitting materials for organic light-emitting diodes. Both ab initio Hartree-Fock and hybrid density functional methods are used. It is found that adjusting the central aromatic ring by replacing S by CH₂, NH, O, and Se makes it possible to fine-tune the electronic, optical, and charge transport properties of the pristine molecule.