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采用密度泛函理论(DFT),在B3LYP/6-31G水平上对2,7′-(乙烯基)-二-8-羟基喹啉(2,7′-Ethq2)及其3种金属M(M=Zn,Mg,Be)有机配合物M(2,7′-Ethq2)2的结构进行了全优化,并用ZINDO和TDDFT方法计算了它们的吸收光谱。同时,利用自然键轨道理论(NBO)对分子内氢键进行了分析。结果表明,光谱计算值与实验值基本符合,该类化合物均具有较大的电子亲和能,改变中心金属原子对配合物吸收光谱性质影响不大。和2,7′-Ethq2相比,M(2,7′-Ethq2)2的吸收光谱产生明显红移。2,7′-Ethq2及其M(2,7′-Ethq2)2分子内存在较强的氢键,氢键与环上的碳原子形成五元环,分子内氢键的存在使分子的稳定性增加。
Density functional theory (DFT) was used to investigate the effect of 2,7 ’- (vinyl) -di-8-hydroxyquinoline (2,7’-Ethq2) and its three metal M The structure of M (2,7’-Ethq2) 2 with M = Zn, Mg, Be) was fully optimized and their absorption spectra were calculated by ZINDO and TDDFT methods. At the same time, the intramolecular hydrogen bonding was analyzed by the theory of natural bond orbital (NBO). The results show that the calculated values agree well with the experimental ones. All these compounds have large electron affinity. The change of central metal atoms has little effect on the absorption spectra of the complexes. The absorption spectrum of M (2,7’-Ethq2) 2 produced a significant red shift compared to 2,7’-Ethq2. 2,7’-Ethq2 and its M (2,7’-Ethq2) 2 molecules exist strong hydrogen bonds, hydrogen bonds and carbon atoms form a five-membered ring, the presence of intramolecular hydrogen bonds to stabilize the molecule Sex increases.