The title complex, [Zn3(L)2(H2 O)2]n(1, H3 L = 5-((3-formylphenoxy)methyl)isophthalic acid), has been synthesized under hydrothermal conditions and structurally characterized by single-crystal X-ray diffract...The title complex, [Zn3(L)2(H2 O)2]n(1, H3 L = 5-((3-formylphenoxy)methyl)isophthalic acid), has been synthesized under hydrothermal conditions and structurally characterized by single-crystal X-ray diffraction, IR spectroscopy and thermogravimetric analysis. Compound 1 exhibits a 3D binodal(4,8)-connected net based on trinuclear [Zn3(COO)4] clusters with the topology symbol of(416·612)(44·62)2. It crystallizes in monoclinic system, space group P21/c, with a = 13.548(3), b = 13.291(3), c = 8.2750(1) ?, β = 97.08(3)°, V = 1478.7(6) ?3, Z = 2, Mr = 858.6 g/mol, Dc = 1.928 mg/m3, μ = 2.49 mm-1, F(000) = 864, GOOF = 1.12, the final R = 0.0457 and wR = 0.1329 for 4334 observed reflections with I 〉 2σ(I). Additionally, the photoluminescent behaviours of 1 and H3 L have also been investigated in the solid state at room temperature.展开更多
The reaction of the reduced Schiff base HL(N-(4-hydroxybenzyl)-L-serine) with Zn(CH3COO)2·2H2O in aqueous solution afforded [Zn(L)2]·3H2O(I). The complex has been characterized by elemental analysi...The reaction of the reduced Schiff base HL(N-(4-hydroxybenzyl)-L-serine) with Zn(CH3COO)2·2H2O in aqueous solution afforded [Zn(L)2]·3H2O(I). The complex has been characterized by elemental analysis, FT-IR, powder X-ray diffraction, electrospray ionization mass spectrometry and single-crystal X-ray diffraction. Complex I crystallizes in the orthorhombic system, space group P212121, with a=9.197(2), b=10.445(2), c=24.149(5) , V=2319.8(8) 3, Z=4, C(20)H(30)N2O11 Zn, Mr=539.83, Dc=1.546 g·cm3, μ=1.122 mm(-1), F(000)=1128, GOOF=0.971, the final R=0.0206 and w R=0.0506 for 4346 observed reflections(I > 2σ(I)). In complex I, each Zn(II) ion coordinates with three carboxyl oxygen atoms and two amine nitrogen atoms from three L-anions, forming a distorted five-coordinated trigonal bipyramidal geometry. Complex I exhibits a 1D wavy chain structure that is extended by hydrogen-bonding interactions to form a supramolecular network. The bioactivity of the complex as a potential PTPs inhibitor in vitro was investigated, displaying potent inhibition against PTP1B(IC(50), 0.24 μM) and TCPTP(IC(50), 0.53 μM) with a moderate selectivity.展开更多
One new polymer, [Na(NPHSNPAB)(CH3OH)]n, where NPHSNPAB stands for Nphenyl-2-[2-hydroxy-3-sulfo-5-nitrophenylhydrazone]butadione-1,3, has been synthesized and characterized by ^1H NMR and FTIR spectroscopy and sin...One new polymer, [Na(NPHSNPAB)(CH3OH)]n, where NPHSNPAB stands for Nphenyl-2-[2-hydroxy-3-sulfo-5-nitrophenylhydrazone]butadione-1,3, has been synthesized and characterized by ^1H NMR and FTIR spectroscopy and single-crystal X-ray diffraction. For this complex: C(17)H(17)N4NaO9S, Mr = 476.39, triclinic system, space group P1, a = 8.8741(18), b = 10.942(2), c = 12.039(2) A, α = 65.74(3), β = 77.49(3), γ = 84.30(3)o, V = 1040.3(4) A3, Z = 2, Dc = 1.521 g/cm^3, λ = 0.71073 A, F(000) = 492, S = 1.106, R = 0.0614 and w R = 0.1423 for 2945 observed reflections with I 〉 2(I). X-ray structural analysis revealed that the structure of NPHSNPAB framework was almost planar by C–H···O, N–H···O, O–H···O, and O–H···S hydrogen bonds. Moreover, sodium(I) center was bound by six O and one N atoms, forming the coordination polymer. The molecular packing diagram showed complicated hydrogen bonds and π···π stacking interaction in the polymer. The average bond distance of the two dicyclic units(3.768 A) indicated strong π···π stacking interaction. The complex displays greenyellow emission at room temperature.展开更多
Two compounds,[Zn2(Hcppp)2(cppp)2(H2O)2]·2 NO3·6 H2O(1) and [Cd(Hcppp)2Cl2]· 3H2O(2)(Hcppp = 1-(2-carboxyl-phenyl)-3-(pyridin-2-yl)pyrazole),are synthesized and characterized by IR,TGA...Two compounds,[Zn2(Hcppp)2(cppp)2(H2O)2]·2 NO3·6 H2O(1) and [Cd(Hcppp)2Cl2]· 3H2O(2)(Hcppp = 1-(2-carboxyl-phenyl)-3-(pyridin-2-yl)pyrazole),are synthesized and characterized by IR,TGA and X-ray single-crystal/powder diffraction.Compound 1 crystallizes in monoclinic system,space group P21/c with a = 9.894(2),b = 15.856(3),c = 20.430(4) A,β = 101.70(3)°,V = 3138.5(11) A3,Z = 2,Mr = 1457.94,Dc = 1.543 g/cm^3,F(000) = 1504,R = 0.0278 and wR = 0.0749 for 6157 observed reflections(I 〉 2σ(I)).Compound 2 crystallizes in triclinic system,space group P1 with a = 9.1424(4),b = 11.6427(5),c = 16.1345(7) A,α = 102.6430(10)°,β = 95.4530(10)°,γ = 104.0060(10)°,V = 1605.94(12) A3,Z = 2,Mr = 767.88,Dc = 1.588 g/cm^3,F(000) = 776,R = 0.0307 and wR = 0.0764 for 6275 observed reflections(I 〉 2σ(I)).Compound 1 exhibits a binuclear structure while compound 2 shows a mononuclear structure.In compound 1,two cppp-ligands display the μ2-kN,N′:k O and two Hcppp ligands show the μ1-kN,N′ coordination modes.However,two Hcppp ligands connect one Cd(Ⅱ) cation and exhibit the μ1-kN,N′ binding mode in compound 2.The compounds are both studied using Hirshfeld surface analyses and 2D fingerprint plots.The luminescent properties are also discussed.展开更多
A novel copper(II) complex with the reduced Schiff base, [Cu(L)2]·H2O (I, HL = N-(4-hydroxybenzyl)-L-serine), was prepared in aqueous solution and characterized by elemental analysis, FT-IR, electrospray ...A novel copper(II) complex with the reduced Schiff base, [Cu(L)2]·H2O (I, HL = N-(4-hydroxybenzyl)-L-serine), was prepared in aqueous solution and characterized by elemental analysis, FT-IR, electrospray ionization mass spectrometry and single-crystal X-ray diffraction. Complex I crystallizes in the orthorhombic system, space group P212121, with a = 8.9040(18), b = 9.1530(18), c = 24.891(5)A^°, V = 2028.6(7) A^°3, Z = 4, C20H26CuN2O9, Mr = 501.97, Dc = 1.644g·cm^3, μ = 1.135 mm^-1, F(000) = 1044, GOOF = 1.194, the final R = 0.0484 and wR = 0.1420 for 6186 observed reflections (I 〉 2σ(I)). In I, two L^- anions are coordinated to the copper ion in tridentate and bidentate chelating modes, respectively, resulting in the coordinated geometry of copper ion to be a distorted square pyramid. The intermolecular hydrogen bonds between the complexes, complexes and lattice water molecules lead to a 2D supramolecular network. The bioactivity of the complex as a potential PTPs inhibitory agent in vitro was investigated, displaying potent inhibition against PTP1B (IC50, 0.27 μM) and TCPTP (IC50, 0.57 μM) with a moderate selectivity.展开更多
A new 2D compound,{[Mn6 L3(H2O)8]·0.69(C3 H7 NO)·3.31H2O}n(1,H4 L=1,1’-(1,4-phenylenebis(methylene))bis-(1H-pyrazole-3,5-dicarboxylic acid)),was synthesized and characterized by IR,TGA and X-ray single-crys...A new 2D compound,{[Mn6 L3(H2O)8]·0.69(C3 H7 NO)·3.31H2O}n(1,H4 L=1,1’-(1,4-phenylenebis(methylene))bis-(1H-pyrazole-3,5-dicarboxylic acid)),was synthesized and characterized by IR,TGA and X-ray single-crystal/powder diffraction.Compound 1 crystallizes in monoclinic system,space group C2/c with a=26.468(5),b=19.750(4),c=13.660(3)A,β=92.73(3)°,V=7132(2)A^3,Z=4,Mr=1824.12,Dc=1.699 g/cm3,F(000)=3705,R=0.042 and w R=0.117 for 8965 observed reflections(I>2σ(I)).In compound 1,all of the Mn(II)atoms are six-coordinated and take the octahedral geometry of[MnNO5].The 2D compound consists of secondary building unit[Mn3(μ2-O)(R-COO)3](SBU),in which two of the Mn^2+ions exhibit the same coordinated environments while another Mn^2+ion has a different one.The SBUs further connect with each other to form a 1 D inorganic chain which is connected with L^4-ligands to construct a 2D layer.Finally,strong O–H···O hydrogen bonds among the rich carboxyl molecules and O atoms from free DMF and guest water molecules connect the two-dimensional coordination network into a three-dimensional framework.Variable temperature magnetic measurements indicate the antiferromagnetic behavior in the Mn3 core in compound 1.展开更多
DFT/B3LYP/6-311G+(d,p) basis set including solvent effect was first used to calculate a set of molecular descriptors of 55 phenylalkylamine and 20 tryptamine compounds with hallucinogenic activity. Four quantitativ...DFT/B3LYP/6-311G+(d,p) basis set including solvent effect was first used to calculate a set of molecular descriptors of 55 phenylalkylamine and 20 tryptamine compounds with hallucinogenic activity. Four quantitative structure-activity relationship (QSAR) models of the hallucinogenic activity for phenylalkylamines and tryptamines were obtained by employing multiple linear regression (MLR) method. The QSAR analysis indicated that electron-related descriptors were major contributors to the hallucinogenic activities of phenylalkylamines and tryp- tamines. In addition, electron-unrelated descriptors have some impact on the hallucinogenic activities of phenylal- kylamines. Based on the results of QSAR study, a novel Conformation Complementary Judgement, Transformation and Induction (CCJTI) model had been proposed to explain different action mechanisms of phenylalkylamines and tryptamines with their target receptors. It was concluded that phenylalkylamines might combine with receptor by electronic effect, but steric factor could affect it also, whereas tryptamines could act only through the electronic effect.展开更多
基金supported by the National Natural Science Foundation of China(Nos.21571118&21671124)single-crystal X-ray diffraction data were collected in the beamline 3W1A of Beijing Synchrotron Radiation Facility
文摘The title complex, [Zn3(L)2(H2 O)2]n(1, H3 L = 5-((3-formylphenoxy)methyl)isophthalic acid), has been synthesized under hydrothermal conditions and structurally characterized by single-crystal X-ray diffraction, IR spectroscopy and thermogravimetric analysis. Compound 1 exhibits a 3D binodal(4,8)-connected net based on trinuclear [Zn3(COO)4] clusters with the topology symbol of(416·612)(44·62)2. It crystallizes in monoclinic system, space group P21/c, with a = 13.548(3), b = 13.291(3), c = 8.2750(1) ?, β = 97.08(3)°, V = 1478.7(6) ?3, Z = 2, Mr = 858.6 g/mol, Dc = 1.928 mg/m3, μ = 2.49 mm-1, F(000) = 864, GOOF = 1.12, the final R = 0.0457 and wR = 0.1329 for 4334 observed reflections with I 〉 2σ(I). Additionally, the photoluminescent behaviours of 1 and H3 L have also been investigated in the solid state at room temperature.
基金Supported by NNSFC(Nos.21271121,21471092,21571118)
文摘The reaction of the reduced Schiff base HL(N-(4-hydroxybenzyl)-L-serine) with Zn(CH3COO)2·2H2O in aqueous solution afforded [Zn(L)2]·3H2O(I). The complex has been characterized by elemental analysis, FT-IR, powder X-ray diffraction, electrospray ionization mass spectrometry and single-crystal X-ray diffraction. Complex I crystallizes in the orthorhombic system, space group P212121, with a=9.197(2), b=10.445(2), c=24.149(5) , V=2319.8(8) 3, Z=4, C(20)H(30)N2O11 Zn, Mr=539.83, Dc=1.546 g·cm3, μ=1.122 mm(-1), F(000)=1128, GOOF=0.971, the final R=0.0206 and w R=0.0506 for 4346 observed reflections(I > 2σ(I)). In complex I, each Zn(II) ion coordinates with three carboxyl oxygen atoms and two amine nitrogen atoms from three L-anions, forming a distorted five-coordinated trigonal bipyramidal geometry. Complex I exhibits a 1D wavy chain structure that is extended by hydrogen-bonding interactions to form a supramolecular network. The bioactivity of the complex as a potential PTPs inhibitor in vitro was investigated, displaying potent inhibition against PTP1B(IC(50), 0.24 μM) and TCPTP(IC(50), 0.53 μM) with a moderate selectivity.
基金supported by the Soft Science project of Shanxi Province(No.2013041020-03)the National Natural Science Foundation of China(No.51174275)
文摘One new polymer, [Na(NPHSNPAB)(CH3OH)]n, where NPHSNPAB stands for Nphenyl-2-[2-hydroxy-3-sulfo-5-nitrophenylhydrazone]butadione-1,3, has been synthesized and characterized by ^1H NMR and FTIR spectroscopy and single-crystal X-ray diffraction. For this complex: C(17)H(17)N4NaO9S, Mr = 476.39, triclinic system, space group P1, a = 8.8741(18), b = 10.942(2), c = 12.039(2) A, α = 65.74(3), β = 77.49(3), γ = 84.30(3)o, V = 1040.3(4) A3, Z = 2, Dc = 1.521 g/cm^3, λ = 0.71073 A, F(000) = 492, S = 1.106, R = 0.0614 and w R = 0.1423 for 2945 observed reflections with I 〉 2(I). X-ray structural analysis revealed that the structure of NPHSNPAB framework was almost planar by C–H···O, N–H···O, O–H···O, and O–H···S hydrogen bonds. Moreover, sodium(I) center was bound by six O and one N atoms, forming the coordination polymer. The molecular packing diagram showed complicated hydrogen bonds and π···π stacking interaction in the polymer. The average bond distance of the two dicyclic units(3.768 A) indicated strong π···π stacking interaction. The complex displays greenyellow emission at room temperature.
基金supported by the National Natural Science Foundation of China(Nos.21571118 and 21671124)the Natural Science Foundation of Shanxi Province(2015021031)A portion of this work was performed on the Scientific Instrument Center of Shanxi University of China
文摘Two compounds,[Zn2(Hcppp)2(cppp)2(H2O)2]·2 NO3·6 H2O(1) and [Cd(Hcppp)2Cl2]· 3H2O(2)(Hcppp = 1-(2-carboxyl-phenyl)-3-(pyridin-2-yl)pyrazole),are synthesized and characterized by IR,TGA and X-ray single-crystal/powder diffraction.Compound 1 crystallizes in monoclinic system,space group P21/c with a = 9.894(2),b = 15.856(3),c = 20.430(4) A,β = 101.70(3)°,V = 3138.5(11) A3,Z = 2,Mr = 1457.94,Dc = 1.543 g/cm^3,F(000) = 1504,R = 0.0278 and wR = 0.0749 for 6157 observed reflections(I 〉 2σ(I)).Compound 2 crystallizes in triclinic system,space group P1 with a = 9.1424(4),b = 11.6427(5),c = 16.1345(7) A,α = 102.6430(10)°,β = 95.4530(10)°,γ = 104.0060(10)°,V = 1605.94(12) A3,Z = 2,Mr = 767.88,Dc = 1.588 g/cm^3,F(000) = 776,R = 0.0307 and wR = 0.0764 for 6275 observed reflections(I 〉 2σ(I)).Compound 1 exhibits a binuclear structure while compound 2 shows a mononuclear structure.In compound 1,two cppp-ligands display the μ2-kN,N′:k O and two Hcppp ligands show the μ1-kN,N′ coordination modes.However,two Hcppp ligands connect one Cd(Ⅱ) cation and exhibit the μ1-kN,N′ binding mode in compound 2.The compounds are both studied using Hirshfeld surface analyses and 2D fingerprint plots.The luminescent properties are also discussed.
基金Supported by NNSFC(Nos.21271121,21471092,21571118)
文摘A novel copper(II) complex with the reduced Schiff base, [Cu(L)2]·H2O (I, HL = N-(4-hydroxybenzyl)-L-serine), was prepared in aqueous solution and characterized by elemental analysis, FT-IR, electrospray ionization mass spectrometry and single-crystal X-ray diffraction. Complex I crystallizes in the orthorhombic system, space group P212121, with a = 8.9040(18), b = 9.1530(18), c = 24.891(5)A^°, V = 2028.6(7) A^°3, Z = 4, C20H26CuN2O9, Mr = 501.97, Dc = 1.644g·cm^3, μ = 1.135 mm^-1, F(000) = 1044, GOOF = 1.194, the final R = 0.0484 and wR = 0.1420 for 6186 observed reflections (I 〉 2σ(I)). In I, two L^- anions are coordinated to the copper ion in tridentate and bidentate chelating modes, respectively, resulting in the coordinated geometry of copper ion to be a distorted square pyramid. The intermolecular hydrogen bonds between the complexes, complexes and lattice water molecules lead to a 2D supramolecular network. The bioactivity of the complex as a potential PTPs inhibitory agent in vitro was investigated, displaying potent inhibition against PTP1B (IC50, 0.27 μM) and TCPTP (IC50, 0.57 μM) with a moderate selectivity.
文摘A new 2D compound,{[Mn6 L3(H2O)8]·0.69(C3 H7 NO)·3.31H2O}n(1,H4 L=1,1’-(1,4-phenylenebis(methylene))bis-(1H-pyrazole-3,5-dicarboxylic acid)),was synthesized and characterized by IR,TGA and X-ray single-crystal/powder diffraction.Compound 1 crystallizes in monoclinic system,space group C2/c with a=26.468(5),b=19.750(4),c=13.660(3)A,β=92.73(3)°,V=7132(2)A^3,Z=4,Mr=1824.12,Dc=1.699 g/cm3,F(000)=3705,R=0.042 and w R=0.117 for 8965 observed reflections(I>2σ(I)).In compound 1,all of the Mn(II)atoms are six-coordinated and take the octahedral geometry of[MnNO5].The 2D compound consists of secondary building unit[Mn3(μ2-O)(R-COO)3](SBU),in which two of the Mn^2+ions exhibit the same coordinated environments while another Mn^2+ion has a different one.The SBUs further connect with each other to form a 1 D inorganic chain which is connected with L^4-ligands to construct a 2D layer.Finally,strong O–H···O hydrogen bonds among the rich carboxyl molecules and O atoms from free DMF and guest water molecules connect the two-dimensional coordination network into a three-dimensional framework.Variable temperature magnetic measurements indicate the antiferromagnetic behavior in the Mn3 core in compound 1.
基金Project supported by the Natural Science Foundation of Shanxi Province (No. 2007011025) and Scientific Research Foundation for the Returned Overseas Chinese Scholars of Shanxi Province.
文摘DFT/B3LYP/6-311G+(d,p) basis set including solvent effect was first used to calculate a set of molecular descriptors of 55 phenylalkylamine and 20 tryptamine compounds with hallucinogenic activity. Four quantitative structure-activity relationship (QSAR) models of the hallucinogenic activity for phenylalkylamines and tryptamines were obtained by employing multiple linear regression (MLR) method. The QSAR analysis indicated that electron-related descriptors were major contributors to the hallucinogenic activities of phenylalkylamines and tryp- tamines. In addition, electron-unrelated descriptors have some impact on the hallucinogenic activities of phenylal- kylamines. Based on the results of QSAR study, a novel Conformation Complementary Judgement, Transformation and Induction (CCJTI) model had been proposed to explain different action mechanisms of phenylalkylamines and tryptamines with their target receptors. It was concluded that phenylalkylamines might combine with receptor by electronic effect, but steric factor could affect it also, whereas tryptamines could act only through the electronic effect.