【摘要】 对配合物[Ru(bpy)2L]2+、[Ru(phen)2L]2+(L=pytp,pztp),用密度泛函(DFT)法,在B3LYP/LanL2DZ水平上进行理论计算研究.探讨了配合物的电子结构与其抗癌活性的关系,主配体上N原子的增加有利于配合物与DNA的作用,增加配合物的抗癌活性.计算结果显示,对于配合物I～IV,其LUMO轨道能量次序为εI>εII和εIII>εIV;其LUMO的电子云主要分布在主配体上,且分布的含量有I<II和III<IV.计算结果可为这类抗癌活性配合物的分子设计与合成提供理论参考.更多还原

【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 ε_I>ε_II, ε_III>ε_IV, the electron cloud components of LUMO come mainly from main ligands and the content distributing is in the order of I<II and III<IV. The calculation results can be useful as theoretical references for synthesis and design of the analogy anti-cancer activities complexes.更多还原