A novel metal-organic complex Cu（p-FBA）2（phen）（H2O） （p-FBA = p-fluorobenzoic acid,phen = 1,10-phenanthroline） has been synthesized and structurally characterized by X-ray single-crystal diffraction,elemental a...A novel metal-organic complex Cu（p-FBA）2（phen）（H2O） （p-FBA = p-fluorobenzoic acid,phen = 1,10-phenanthroline） has been synthesized and structurally characterized by X-ray single-crystal diffraction,elemental analysis and IR spectra. The crystal belongs to triclinic,space group P1 with a = 7.8043（7）,b = 10.4069（9）,c = 14.3658（13） ,α = 105.3170（10）,β = 96.877（2）,γ = 96.7580（10）o,V = 1103.56（17） 3,Mr = 539.96,Z = 2,Dc = 1.625 g/cm3,μ = 1.050 mm-1,F（000） = 550,the final R = 0.0324 and wR = 0.0952. In the crystal,the structure consists of discrete molecules containing a five-coordinate copper（Ⅱ ） in a distorted square pyramidal configuration. Intramolecular O-H···O hydrogen bonds,weak intermolecular C-H···O hydrogen bonds and π-π stacking link the molecules into a one-dimensional chain structure. The study on the title complex has been performed with quantum chemistry calculation by means of G03W package on the Lanl2dz basis set. The stabilities of the complex together with the orbital energies and composition characteristics of some frontier molecular orbitals have been investigated.展开更多
With N,N′ bis(benzimidazol 2 yl methyl)amine as the ligand, a novel Cu(II) dinuclear complex was synthesized as a mimetic compound of superoxide dismutase (SOD). The complex was characterized with element ana...With N,N′ bis(benzimidazol 2 yl methyl)amine as the ligand, a novel Cu(II) dinuclear complex was synthesized as a mimetic compound of superoxide dismutase (SOD). The complex was characterized with element analysis, UV and IR spectra. The crystal structure was determined by using X ray diffraction analysis. The crystal structure shows that Cu(II) and its coordinated atoms construct distorted octahedron configuration with oxygen atoms of (ClO - 4) s in the axial directions. The coordinated cations are linked by (ClO - 4) s to form nonplanar sheets. All sheets are linked together into three dimensional network by the intermolecular hydrogen bonds. The result of the activity assay indicates that the complex does have certain biological activity.展开更多
The crystal structures of a pair isomers of [Co(3,3 tri)(amp)Cl] (here 3,3 tri = N (3 Aminoprop yl) 1,3 propanediamine; amp=2 (Aminomethyl)pyridine) have been determined by single crystal X ray diffraction. They are t...The crystal structures of a pair isomers of [Co(3,3 tri)(amp)Cl] (here 3,3 tri = N (3 Aminoprop yl) 1,3 propanediamine; amp=2 (Aminomethyl)pyridine) have been determined by single crystal X ray diffraction. They are the epimers with the only difference of the orientation of the Sec NH proton in 3,3 tri ligand. The crystals with the anti epimer (m1·CH3OH·H2O) are monoclinic, space group C2/c with eight molecules in a unit cell of dimensions a=30.401(5)?,b=8.0469(13)?,c=18.817(3)?,β=93.346(3)°,V=4595.3(12)?3,Dc=1.708g·cm-3,Z=8,F000=2416,R=0.0462,Rw=0.1304. The crystals of the syn epimer (m2·H2O) are triclinic, space group with two molecules in a unit cell of dimensions a=8.9752(12)?,b=9.8855(12)?,c=12.6886(16)?,α=89.228(3)°,β=76.447(2)°,γ=80.428(3)°,V=1078.8(2)nm3,Dc=1.721g·cm-3,Z=2,F000=568,R=0.0313,Rw=0.0929. The crystal parameters, such as bond lengths and angles, are well consistent with the data of an ab initio computational result (RHF/LANL2DZ optimised structure). The average error for bond length is about 1.6%, only two of them in the isomer m3 (Co N2 and Co N4) are over 3%, (3.09% and 4.28% respectively). The errormax for bond angle is 2.52%, the bond angles with an over 2% error are only 3.6% out of all bond angles.展开更多
基金supported by the Postgraduate Foundation of Taishan University (No. Y07--2-16)
文摘A novel metal-organic complex Cu（p-FBA）2（phen）（H2O） （p-FBA = p-fluorobenzoic acid,phen = 1,10-phenanthroline） has been synthesized and structurally characterized by X-ray single-crystal diffraction,elemental analysis and IR spectra. The crystal belongs to triclinic,space group P1 with a = 7.8043（7）,b = 10.4069（9）,c = 14.3658（13） ,α = 105.3170（10）,β = 96.877（2）,γ = 96.7580（10）o,V = 1103.56（17） 3,Mr = 539.96,Z = 2,Dc = 1.625 g/cm3,μ = 1.050 mm-1,F（000） = 550,the final R = 0.0324 and wR = 0.0952. In the crystal,the structure consists of discrete molecules containing a five-coordinate copper（Ⅱ ） in a distorted square pyramidal configuration. Intramolecular O-H···O hydrogen bonds,weak intermolecular C-H···O hydrogen bonds and π-π stacking link the molecules into a one-dimensional chain structure. The study on the title complex has been performed with quantum chemistry calculation by means of G03W package on the Lanl2dz basis set. The stabilities of the complex together with the orbital energies and composition characteristics of some frontier molecular orbitals have been investigated.
基金NationalNaturalScienceFoundationofTianjinEducationCommittee (No .972 0 2 )
文摘With N,N′ bis(benzimidazol 2 yl methyl)amine as the ligand, a novel Cu(II) dinuclear complex was synthesized as a mimetic compound of superoxide dismutase (SOD). The complex was characterized with element analysis, UV and IR spectra. The crystal structure was determined by using X ray diffraction analysis. The crystal structure shows that Cu(II) and its coordinated atoms construct distorted octahedron configuration with oxygen atoms of (ClO - 4) s in the axial directions. The coordinated cations are linked by (ClO - 4) s to form nonplanar sheets. All sheets are linked together into three dimensional network by the intermolecular hydrogen bonds. The result of the activity assay indicates that the complex does have certain biological activity.
文摘The crystal structures of a pair isomers of [Co(3,3 tri)(amp)Cl] (here 3,3 tri = N (3 Aminoprop yl) 1,3 propanediamine; amp=2 (Aminomethyl)pyridine) have been determined by single crystal X ray diffraction. They are the epimers with the only difference of the orientation of the Sec NH proton in 3,3 tri ligand. The crystals with the anti epimer (m1·CH3OH·H2O) are monoclinic, space group C2/c with eight molecules in a unit cell of dimensions a=30.401(5)?,b=8.0469(13)?,c=18.817(3)?,β=93.346(3)°,V=4595.3(12)?3,Dc=1.708g·cm-3,Z=8,F000=2416,R=0.0462,Rw=0.1304. The crystals of the syn epimer (m2·H2O) are triclinic, space group with two molecules in a unit cell of dimensions a=8.9752(12)?,b=9.8855(12)?,c=12.6886(16)?,α=89.228(3)°,β=76.447(2)°,γ=80.428(3)°,V=1078.8(2)nm3,Dc=1.721g·cm-3,Z=2,F000=568,R=0.0313,Rw=0.0929. The crystal parameters, such as bond lengths and angles, are well consistent with the data of an ab initio computational result (RHF/LANL2DZ optimised structure). The average error for bond length is about 1.6%, only two of them in the isomer m3 (Co N2 and Co N4) are over 3%, (3.09% and 4.28% respectively). The errormax for bond angle is 2.52%, the bond angles with an over 2% error are only 3.6% out of all bond angles.
基金Supported by the Doctoral Scientific Research Foundation of Hengyang Normal University(16D06)Scientific Research Fund of Hunan Provincial Education Department of China(17A049,17C0226)Key Project of Industrial Science and Technology Support of Hengyang City(2015KG23)
