摘要
合成了2种新型3,5-二碘水杨醛缩乙二胺席夫碱过渡金属配合物.经过元素分析、红外光谱和摩尔电导值分析,确定配合物的组成为M2L2(M=Co(Ⅱ)和Ni(Ⅱ)).用Gaussian09量子化学程序包,采用密度泛函理论(DFT)中的B3LYP方法,对配合物的几何构型、电荷分布、前线分子轨道及稳定性进行了量化计算.从理论计算角度分析比较了钴、镍配合物反应活性的强弱.通过紫外-可见光谱法、荧光发射光谱法、黏度法对配合物与ct-DNA的相互作用进行了实验研究.理论分析与实验结果都表明Co(Ⅱ)配合物反应活性强于Ni(Ⅱ)配合物,实验研究与理论计算结果相一致.
Two kinds of 3,5-two iodine salicylaldehyde shrinkage ethylene diamine schiff base transition metal compounds were synthesized.They were characterized by elemental analysis,infrared spectrum and molar conductance value analysis,the composition of the complexes was proved to be M2L2（M=Co（Ⅱ） and Ni（Ⅱ））.The geometric configuration,charge distribution,the frontier molecular orbital and stability of complexes were studied through the B3LYP method based on Density Functional Theory（DFT）,which were performed by Gaussian09 quantum chemistry package.We have analyzed and compared the strength of the reactivity of cobalt,nickel complexes from theoretical calculations point.And the interaction between complexes and ct-DNA was investigated through UV-Vis spectroscopy,fluorescence emission spectrometry and viscosity.Both theoretical analysis and experimental results indicated that the reactivity of Co（Ⅱ） complexes were stronger than Ni（Ⅱ） complexes,thus the experimental research coincided with the theoretical calculation results.
出处
《分子科学学报》
CAS
CSCD
北大核心
2013年第4期312-319,共8页
Journal of Molecular Science
基金
宁夏高等学校科学研究资助项目
关键词
席夫碱配合物
合成
理论计算
实验研究
Schiff base complexes
synthesize
theoretical calculation
experimental study
