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Effect of ancillary ligands on the electronic structures, DNA-binding and spectral properties of [Co(L)2(pip)] (L = phen, bpy, en, tap)
Authors:Ti-Fang Miao   Li Qian   Si-Yan Liao   Hai-Liang Lu   Kang-Cheng Zheng  Liang-Nian Ji
Affiliation:aMOE Laboratory of Bioinorganic and Synthatic Chemistry, School of Chemistry and Chemical Engineering, Zhongshan (Sun Yat-Sen) University, Guangzhou 510275, PR China
Abstract:
Studies on the electronic structures and related properties of a series of Co(Ш) complexes have been carried out, using the density functional theory (DFT) at the B3LYP/LanL2DZ level. The effect of the ancillary ligands on their electronic structures, DNA-binding affinities and spectra was revealed. The results show that an ancillary ligand has quite important effect on electronic structures and DNA-binding properties of these Co(Ш) complexes. The ancillary ligand possessing a great conjugated structure can effectively improve the DNA-binding affinity of the complex. Meanwhile, introducing a stronger electronegative N atom on the skeleton of ancillary ligand can obviously reduce the LUMO energy of the complex. Based on these findings, a designed complex 4 can be expected to have the greatest Kb value in complexes 14. So it may be able to control the interaction between the complex and DNA-base-pairs via varying ancillary ligands. In addition, the electronic absorption spectra of these complexes were calculated and simulated in aqueous solution using the time-dependent DFT (TDDFT) method and the effect of the ancillary ligands on the spectra was also explored. The calculated absorption spectra of these complexes in aqueous solution are in a satisfying agreement with the experimental results, and the properties of experimental absorption bands were theoretically explained in detail.
Keywords:Co(Ш  ) complex   Electronic structure   DNA-binding   Spectral property   DFT calculation
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