| [Ru(bpy)2L]2+、[Ru(phen)2L]2+(L=pytp,pztp)电子结构与抗癌活性研究 |
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Electronic Structures and Anti-cancer Activities of [ Ru (bpy) 2 L ]2+, [ Ru (phen) 2L ]2+ ( L = pytp, pztp) |
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| Authors: | Wang Juping Lin Lijun Chen Jincan Wu Wenjuan Yun Fengcun |
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| Abstract: | Theoretical studies on the complexes Ru(bpy)2L2+, Ru(phen)2L2+ (L=pytp,pztp) were carried out by using the density functional theory (DFT) method at B3LYP/LanL2DZ level. The relation between electronic structures and anti-cancer activities of complexes was investigated. The increasing of N in the main ligand can strengthen the interaction of complexes with DNA and anti cancer activities of complexes. The calculation results show that for complexes I-IV, their energies of LUMO orbital are in the order of εI>εII, εIII>εIV, the electron cloud components of LUMO come mainly from main ligands and the content distributing is in the order of I
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| Keywords: | Anti-cancer activities pytp pztp DFT method |
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