【摘要】 对一系列1,10-邻菲咯啉衍生物La(Ⅲ)配合物,用密度泛函(DFT)法,在B3LYP/LanL2DZ水平进行理论研究。探讨了配合物的电子结构与其抗癌活性的关系,发现偶极矩(μ)和原子净电荷(Q)都对配合物的抗癌活性有影响,但不起决定性作用,而配合物的LUMO的能量(ELUMO)是决定其抗癌活性强弱的主要因素。并且揭示了配体上侧链烷基链的增长并不是获得高活性分子的最佳途径,而侧链上苯环引入却为设计活性更强的分子提供了可能性。基于理论研究结果,设计了三个具有更高抗癌活性的新配合物。更多还原

【Abstract】 Theoretical studies on a series of 1,10-phenanthroline derivatives La(Ⅲ)complexes have been carried out by using the density functional theory(DFT)method at B3LYP/LanL2DZ level.The relationship between electronic structures and anti-cancer activities was investigated.It was found that dipole moment(μ)and atomic net charge(Q)could affect that anti-cancer activities of complexes,but both of them were not decisive roles,whereas the LUMO energy(ELUMO)of complexes was the main factor to determine their anti-cancer activities.And it was suggested that increasing side chain alkyl chain of lignads was not the best way to obtain high and introducing benzene ring on the side chain provided a possibility for designing greater activity compounds.Based on theoretical studies,three new complexes with a higher anti-tumor activity were designed.更多还原