Researches On Theoretical Calculations Of The Thiourea Complexes And The Applications Of Their After-treatment Products

In this dissertation, applications and related theoretical researches on the after-treatment products that use metal complexes of thiourea derivates as precusors are introduced. Here, the after-treatment products are characterized by XRD, SEM and TEM. Electrochemical tests and photocatalytic tests are performed on these products. Among them, nanotube-like Co9S8 and nanosphere-like Co9S8 could be prepared by after-treatment of the cobalt complexes. The results on electrochemical tests demonstrate that nanotube-like Co9S8 displays more stable cycling performance and larger charge-discharge capacity than nanosphere-like Co9S8. While the after-treatment on iron complexes results in the generation of FeS nanoparticles. Photocatalytic experiments show that FeS nanoparticles have significant effect on photo-degradation of rhodamine B. In addition, theoretical simulations and calculations on metal complexes of thiourea derivates are carried out by density functional theory method. It is found that the antitumor effect of metal complexes of thiourea derivates may correlate with their energy levels of frontier moleculer orbitals, and the decrease of LUMO energies is useful to the enhancement of antitumor performance. The work we summarize here aims at transforming the synthesized metal complexes of thiourea derivates into more applicable metal sulfides nanomaterials through simple after-treatment methods, and fully exploiting their potential value, which provides great reference for the promotion of similar researches.