Wang Juping, Lin Lijun, Chen Jincan, Wu Wenjuan, Yun Fengcun. Electronic Structures and Anti-cancer Activities of [Ru(bpy)2L]2+, [Ru(phen)2L]2+ (L=pytp,pztp)[J]. Chinese Journal of Chemical Physics , 2005, 18(4): 547-551. doi: 10.1088/1674-0068/18/4/547-551
Citation: Wang Juping, Lin Lijun, Chen Jincan, Wu Wenjuan, Yun Fengcun. Electronic Structures and Anti-cancer Activities of [Ru(bpy)2L]2+, [Ru(phen)2L]2+ (L=pytp,pztp)[J]. Chinese Journal of Chemical Physics , 2005, 18(4): 547-551. doi: 10.1088/1674-0068/18/4/547-551

Electronic Structures and Anti-cancer Activities of [Ru(bpy)2L]2+, [Ru(phen)2L]2+ (L=pytp,pztp)

doi: 10.1088/1674-0068/18/4/547-551
  • Received Date: 2004-10-08
  • Theoretical studies on the complexes [Ru(bpy)2L]2+, [Ru(phen)2L]2+ (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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    沈阳化工大学材料科学与工程学院 沈阳 110142

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Electronic Structures and Anti-cancer Activities of [Ru(bpy)2L]2+, [Ru(phen)2L]2+ (L=pytp,pztp)

doi: 10.1088/1674-0068/18/4/547-551

Abstract: Theoretical studies on the complexes [Ru(bpy)2L]2+, [Ru(phen)2L]2+ (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

Wang Juping, Lin Lijun, Chen Jincan, Wu Wenjuan, Yun Fengcun. Electronic Structures and Anti-cancer Activities of [Ru(bpy)2L]2+, [Ru(phen)2L]2+ (L=pytp,pztp)[J]. Chinese Journal of Chemical Physics , 2005, 18(4): 547-551. doi: 10.1088/1674-0068/18/4/547-551
Citation: Wang Juping, Lin Lijun, Chen Jincan, Wu Wenjuan, Yun Fengcun. Electronic Structures and Anti-cancer Activities of [Ru(bpy)2L]2+, [Ru(phen)2L]2+ (L=pytp,pztp)[J]. Chinese Journal of Chemical Physics , 2005, 18(4): 547-551. doi: 10.1088/1674-0068/18/4/547-551

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