三氨基金属亚酞菁电子光谱的理论研究

Subphthalocyanines have become an important class of organic small molecule materials due to their excellent structural tunable properties. At present, there are axial substitution, center substitution, edge substitution and ring expansion modification methods. Although there are many edge-substituted subphthalocyanine derivatives, most of the substituents are electron-withdrawing groups such as nitro, and there are few studies on the substitution of subphthalocyanines with electron-donating groups such as amino. And for the metallosubphthalocyanines system, its terminal substitution is also lack of research. Amino group is a strong electron-donating group with high activity, which is beneficial to improve the photoelectric properties of the molecule. Therefore, this project uses density functional theory and time-dependent density functional theory, we designed a series of amino-edge-substituted subphthalocyanine and metallosubphthalocyanines derivatives (metal = Fe, Co, Ni, Cu, Zn, Mg), and studied their structures and electronic spectra. Theoretical calculation results show that the introduction of amino group increases the conjugation effect of metallosubphthalocyanines, which increases the HOMO energy of metallosubphthalocyanines, reduces the Gap value, reduces the energy required for electronic transition, and expands the absorption range in the visible light region. Peak red shift. This paper provides a theoretical basis for experimental research and more possibilities for the synthesis of metallosubphthalocyanines derivatives.