采用量子化学ab initio HF方法，在6-31G（d）基组水平卜，对水杨醛缩乙二胺类双席夫碱及其Ni配合物体系进行几何构型优化．以优化的稳定构型为基础，利用INDO／CI方法计算体系的电子光谱，同时用ZINDO-SOS方法给出该系列分子二阶（βij...采用量子化学ab initio HF方法，在6-31G（d）基组水平卜，对水杨醛缩乙二胺类双席夫碱及其Ni配合物体系进行几何构型优化．以优化的稳定构型为基础，利用INDO／CI方法计算体系的电子光谱，同时用ZINDO-SOS方法给出该系列分子二阶（βijk）和三阶（γijk）非线性光学系数．计算结果表明，共轭性增强有助于增大分子的二阶及三阶非线性光学系数，双席夫碱化合物1的β和γ值分别为35．54×10^-30和-1．20×10^-34 esu，而共轭桥为萘环的化合物4的β和γ值分别为54．22×10^-30和2．00×10^-34 esu，端部引入苯并环的化合物5的β和γ值增加幅度更大．对应的金属Ni（Ⅱ）配合物的β值增加较明显，为配体的1．7～10．8倍，γ值也有不同程度的增加．展开更多
A new tripodal complex (ClO4)2 (C26H31Cl2N7O8Zn) was synthesized by Schiff base condensation of 2-aminoethyl-bi(3-aminopropyl)amine with 2-pyridinecarbaldehyde in the presence of Zn2+ and characterized by X-ray diffra...A new tripodal complex (ClO4)2 (C26H31Cl2N7O8Zn) was synthesized by Schiff base condensation of 2-aminoethyl-bi(3-aminopropyl)amine with 2-pyridinecarbaldehyde in the presence of Zn2+ and characterized by X-ray diffraction and ES mass spectral analysis. It crystallized in the Monoclinic system, space group P21/c with a=1.088 5(4) nm, b=1.614 6(6) nm, c=1.783 0(5) nm, a=94.405(2) the four test bacterial organisms. CCDC: 231275.展开更多
The electronic structures of N,N′ bis[(1 phenyl 3 methyl 5 oxo 4 pyrazolinyl) α furylmethylidyne]ethylendii mine (and o phenylendiimine), and their complexes of transition metals M (M=Ni, Cu, Co, Pd, Pt) have been c...The electronic structures of N,N′ bis[(1 phenyl 3 methyl 5 oxo 4 pyrazolinyl) α furylmethylidyne]ethylendii mine (and o phenylendiimine), and their complexes of transition metals M (M=Ni, Cu, Co, Pd, Pt) have been calculated by B3LYP method of DFT. Their geometries and bonding characters are discussed, and the relationship between their bioactivities and electronic structures are also discussed from the calculated results of electronic populations and frontier orbital energies.展开更多
文摘采用量子化学ab initio HF方法，在6-31G（d）基组水平卜，对水杨醛缩乙二胺类双席夫碱及其Ni配合物体系进行几何构型优化．以优化的稳定构型为基础，利用INDO／CI方法计算体系的电子光谱，同时用ZINDO-SOS方法给出该系列分子二阶（βijk）和三阶（γijk）非线性光学系数．计算结果表明，共轭性增强有助于增大分子的二阶及三阶非线性光学系数，双席夫碱化合物1的β和γ值分别为35．54×10^-30和-1．20×10^-34 esu，而共轭桥为萘环的化合物4的β和γ值分别为54．22×10^-30和2．00×10^-34 esu，端部引入苯并环的化合物5的β和γ值增加幅度更大．对应的金属Ni（Ⅱ）配合物的β值增加较明显，为配体的1．7～10．8倍，γ值也有不同程度的增加．
文摘A new tripodal complex (ClO4)2 (C26H31Cl2N7O8Zn) was synthesized by Schiff base condensation of 2-aminoethyl-bi(3-aminopropyl)amine with 2-pyridinecarbaldehyde in the presence of Zn2+ and characterized by X-ray diffraction and ES mass spectral analysis. It crystallized in the Monoclinic system, space group P21/c with a=1.088 5(4) nm, b=1.614 6(6) nm, c=1.783 0(5) nm, a=94.405(2) the four test bacterial organisms. CCDC: 231275.
文摘The electronic structures of N,N′ bis[(1 phenyl 3 methyl 5 oxo 4 pyrazolinyl) α furylmethylidyne]ethylendii mine (and o phenylendiimine), and their complexes of transition metals M (M=Ni, Cu, Co, Pd, Pt) have been calculated by B3LYP method of DFT. Their geometries and bonding characters are discussed, and the relationship between their bioactivities and electronic structures are also discussed from the calculated results of electronic populations and frontier orbital energies.
