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.
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 〈 Ⅱ and Ⅲ〈 Ⅳ. The calculation results can be useful as theoretical references for synthesis and design of the analogy anti-cancer activities complexes.
