A one-dimensional chain complex bis{4-[(Z)-(4-chlorophenylamino)(2-furyl)methylene]-3-methyl-1-phenylpyrazol-5-onato}zinc(Ⅱ) Zn(C26H15N3O2Cl)2 has been synthesized. Its structure was characterized by elemental analys...A one-dimensional chain complex bis{4-[(Z)-(4-chlorophenylamino)(2-furyl)methylene]-3-methyl-1-phenylpyrazol-5-onato}zinc(Ⅱ) Zn(C26H15N3O2Cl)2 has been synthesized. Its structure was characterized by elemental analysis, IR, UV, thermal analysis and X-ray diffraction single crystal structure analysis. The title complex crystallizes in triclinic system, space group P1 with a=0.903 58(18) nm, b=1.359 8(3) nm, c=1.757 0(4) nm; α=102.42(3)°, β=101.24(3)°, γ=109.2(4)°, V=1.906 3(10) nm3. The final R factors are R=0.051 3 and wR=0.133 9. The zinc atom is four-coordinate involving two oxygen atoms and two nitrogen atoms forming a distorted tetrahedral geometry. The intermolecular hydrogen bonds C-H…N, C-H…Cl, C-H…π, together with intramolecular π…π stacking in the large congujate system, leading to the formation of a one-dimensional supramolecular chain. The results of TG-DTA analysis show that the title complex was stable under 323 ℃.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A one-dimensional chain complex bis{4-[(Z)-(4-chlorophenylamino)(2-furyl)methylene]-3-methyl-1-phenylpyrazol-5-onato}zinc(Ⅱ) Zn(C26H15N3O2Cl)2 has been synthesized. Its structure was characterized by elemental analysis, IR, UV, thermal analysis and X-ray diffraction single crystal structure analysis. The title complex crystallizes in triclinic system, space group P1 with a=0.903 58(18) nm, b=1.359 8(3) nm, c=1.757 0(4) nm; α=102.42(3)°, β=101.24(3)°, γ=109.2(4)°, V=1.906 3(10) nm3. The final R factors are R=0.051 3 and wR=0.133 9. The zinc atom is four-coordinate involving two oxygen atoms and two nitrogen atoms forming a distorted tetrahedral geometry. The intermolecular hydrogen bonds C-H…N, C-H…Cl, C-H…π, together with intramolecular π…π stacking in the large congujate system, leading to the formation of a one-dimensional supramolecular chain. The results of TG-DTA analysis show that the title complex was stable under 323 ℃.
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.
