摘要
用密度泛函理论B3LYP方法,在6-311+G(d,p)基组水平上,计算并分析了瘦肉精代表性分子特布他林(L)与8种常见的金属离子M(II)形成的配合物ML(M=Mg,Ca,Mn,Fe,Ni,Co,Cu,Zn)的几何构型、紫外-可见吸收光谱和反应活性的异同.配合物的结合能以及自然键轨道分析显示,L能与M(II)离子结合成稳定的配合物,N,O原子的孤对电子和金属M的空轨道间相互作用对配合物的稳定性贡献较大.含时密度泛函结果表明,除ZnL基本不变外,其余7种ML分子的紫外吸收光谱峰均较其前体L有较大的红移.密度泛函活性指数显示,形成ML后的反应活泼性均要强于L单体.能量分解分析表明,静电效应是配合物ML反应活性增强的主要贡献项,而立体效应或者交换相关能也有一定的贡献.
Eight divalent metalcations（M（II）, M=Ca, Mg, Mn, Zn, Cu, Ni, Fe, Co） with clenbuterol representative terbutaline （L） in the formation of the singly metalated complexes （ML） are systematically investigated to appreciate their structure, UV-Vis spectroscopy, and reactivity properties by using density functional theory, with density functional theory B3LYP method, 6--311＋G （d, p） basis set level and time dependent DFT, conceptual DFT approaches. Their bonding properties are analyzed by the natural bond orbital analysis. Binding energy of complexes and natural bond orbital analysis shows, L combined with M （II） ions to form stable complexes, N, O atom lone pair of electrons and metal M on an empty orbital interactions contribute to the stability of complexes over large. The results of TD-DFT showed that except ZnL, the other 7 ML molecular UV absorption spectrum peak than a precursor L has a larger red shift. Functional activity index shows the reaction after the formation of ML are stronger than L reactive monomer. Energy decomposition analysis shows that the electrostatic effect is enhanced reactivity of complexes ML main contribution of entry, while three-dimensional effect, or exchange-correlation energy also has some contribution.
出处
《浙江大学学报（理学版）》
CAS
CSCD
2014年第3期318-323,352,共7页
Journal of Zhejiang University（Science Edition）
基金
浙江省自然科学基金资助项目(Y4110348
Q12B030007)
关键词
瘦肉精
金属配合物
反应活性
密度泛函理论
能量分解分析
terbutaline
metal complexes
reactivity
density functional theory
energy decomposition analysis
