原子与分子物理学报2017，Vol.34Issue(1)：23-28,6.DOI:103969/j.issn.1000-0364.2017.02.004
碱性条件下钌基抗癌药物氧化序列中分子结构及性能的理论研究
Theoretical study on oxidative sequence of the ruthenocene-based anticancer drug under basic conditions
摘要
Abstract
Quantum chemical calculations at the M06/6-31 G (d,p) (SDD for Ru)levels have been carried out on oxidative sequence of the ruthenocene-based anticancer drug under basic conditions.The solvent effect was taken into account by M06/6-311 + + G(d,p) (SDD for Ru) single-point calculations with the SMD model in dichloromethane.Theoretical studies have yielded the molecular geometries,electronic structures,and energies of the title compounds.The relative thermal stabilities of the eight intermediates were estimated on the basis of the frontier orbital energy (EHOMO,ELUMO),the energy gap (△E),and the relative energy.The results show that the quinone methide structure 6 of oxidative sequence of ruthenocene-based anticancer drug 1 under basic conditions has a relatively high stability.The calculated results are consistent with the experimental observations of Lee et al,which would help to explain the cytotoxic activities observed against hormone-independent breast cancer cells for ruthenocifens.关键词
钌基抗癌药物/氧化序列/前线轨道能/密度泛函理论Key words
Ruthenocene-based anticancer drug/Oxidative sequence/Frontier orbital energy/Density functional theory分类
数理科学引用本文复制引用
张兴辉,纪彩虹,王克太..碱性条件下钌基抗癌药物氧化序列中分子结构及性能的理论研究[J].原子与分子物理学报,2017,34(1):23-28,6.基金项目
陇原青年创新人才扶持计划项目(2014-98) （2014-98）
