Di（o-cyanobenzyl）tin bis（quinoline-2-carboxylate） was synthesized by the reaction of tri（o-cyanobenzyl）tin chloride with quinoline-2-carboxylic acid. The molecular structure of the compound was characterized by ...Di（o-cyanobenzyl）tin bis（quinoline-2-carboxylate） was synthesized by the reaction of tri（o-cyanobenzyl）tin chloride with quinoline-2-carboxylic acid. The molecular structure of the compound was characterized by elemental analysis, IR, 1H NMR and X-ray diffraction. Crystal data for the compound： tficlinic, space group P1, a = 0.80734（7）, b = 1.00681（9）, c = 1.04811（9） nm, a = 81.7570（10）, β = 7.7240（10）,γ = 81.2850（10）°, V = 0.77581（12） nm3, Z = 1, Dc = 1.488 g/cm3, μ（MoKa） = 0.870 mm^-1 and F（000） = 350. The final R= 0.0204 and wR= 0.0530 for 2677 observed reflections with I 〉2σ（I）, and R = 0.0208 and wR = 0.0532 for all reflections. The molecular structure adopts a distorted octahedral geometry around the Sn atom. The title compound molecules are connected via hydrogen bonding interactions to form a 3D network structure. Quantum chemistry calculation study on the title compound has been performed by means of G98W package at the Lanl2dz basis set. The stability of the compound, orbital energies and some frontier molecular orbital composition characteristics have also been investigated.展开更多
μ_2-O-and μ_2-dimethylglyoximato-bridged μ_3-O-tris[di（m-fluorobenzyl）tin] bis（dimethylglyoximate）（1） has been synthesized by the reaction of di（m-fluorobenzyl）tin dichloride with dimethylglyoxime. Complex ...μ_2-O-and μ_2-dimethylglyoximato-bridged μ_3-O-tris[di（m-fluorobenzyl）tin] bis（dimethylglyoximate）（1） has been synthesized by the reaction of di（m-fluorobenzyl）tin dichloride with dimethylglyoxime. Complex 1 was characterized by means of IR,~1H NMR,elemental analysis and X-ray diffraction. It crystallizes in orthorhombic system,space group Pna21 with a = 2.22172（12）,b = 1.05566（6）,c = 2.15577（12） nm,V = 5.0561（5） nm^3,Z = 4,C_（50）H_（50）F_6N_4O_6Sn_3,Mr = 1273.01,Dc = 1. 6721 g/cm3,μ_（MoΚα） = 15.44 cm^（-1）,F（000） = 2520,R = 0.0281 and wR = 0.0683. The stabilities,orbital energies and composition characteristics of some frontier molecular orbitals of 1 have been investigated with the quantum chemistry calculation. The properties of thermogravimetric and vitro anticancer activities of the compound have been discussed.展开更多
The title complex bistri(o-fluorbenzyl)tinpiperazinylbisdithiocarbamate (C48H44- F6N2S4Sn2, Mr = 1128.47) was synthesized by the reaction of tri(o-fluorbenzyl)tin chloride with piperazinylbisdithiocarbamate in 2:1 mol...The title complex bistri(o-fluorbenzyl)tinpiperazinylbisdithiocarbamate (C48H44- F6N2S4Sn2, Mr = 1128.47) was synthesized by the reaction of tri(o-fluorbenzyl)tin chloride with piperazinylbisdithiocarbamate in 2:1 molar ratio. The structure was characterized by elemental analysis, IR and 1H NMR, and the crystal structure was determined by X-ray single-crystal diffrac- tion. The crystal belongs to triclinic, space group P with a= 10.348(5), b = 10.636(6), c = 13.279(7) , a = 68.445(9), b = 86.763(9), g = 61.278(8)o, Z = 1, V = 1179(1) 3, Dc = 1.589 g/cm3, m = 1.296 mm-1, F(000) = 564, R = 0.0534 and wR = 0.0849. In the complex, the tin atoms are five-coordinate to a distorted tirgonal bipyramidal configuration.展开更多
A novel macrocyclic complex 2{[（n-Bu2Sn）4O2-L2]2DMF} was synthesized by the reaction of 4-（1,2- dithioethylene）methylene-3,5-disoxo-1,6-heptadiene-1,7-dis-（o-formy~）-dis-p-phenoxyacetic acid（LH2, compound 1） w...A novel macrocyclic complex 2{[（n-Bu2Sn）4O2-L2]2DMF} was synthesized by the reaction of 4-（1,2- dithioethylene）methylene-3,5-disoxo-1,6-heptadiene-1,7-dis-（o-formy~）-dis-p-phenoxyacetic acid（LH2, compound 1） with di-n-butyltin oxide. Compound 1 and complex 2 were characterized by elemental analysis, FTIR spectroscopy, and ~H NMR spectroscopy. The crystal structure of complex 2 was determined by single crystal X-ray diffraction analysis. There are two crystallographic independent molecules in complex 2, and each molecule structure is centro-symmetric and features a central rhombus cyclic Bu4Sn2O2 unit with two exocyclic Sn atoms linked at the O atoms of the four-membered ring. In molecule A, the four Sn atoms are five-coordinated. However, in molecule B, the four Sn atoms have two different coordination geometries, the endocyclic Sn atoms are five-coordinated and the exocyclic Sn atoms are four-coordinated. The dicarboxylate ligands in molecules A and B bridge exocylic or endocyclic tin atoms, forming two macroheterocycles with 26 atoms. Pilot studies have indicated that complex 2 has good anti- bacterial and antitumour activities.展开更多
Di(o-fluorbenzyl)tin bis(dithiotetrahydropyrrolcarbamate) (1) and di(p-chlorbenzyl)tin bis(dithiomethylcarbamate) (2) were synthesized. Their structure were characterized by elementary analysis, IR and 1H NMR and the ...Di(o-fluorbenzyl)tin bis(dithiotetrahydropyrrolcarbamate) (1) and di(p-chlorbenzyl)tin bis(dithiomethylcarbamate) (2) were synthesized. Their structure were characterized by elementary analysis, IR and 1H NMR and the crystal structure were determined by X-ray single crystal diffraction. The crystal of complex 1 belongs to orthorhombic with space group Pccn, a=2.096 1(12) nm, b=1.018 5(6) nm, c=1.205 9(7) nm, Z=4, V=2.574(2) nm3, Dc=1.624 g·cm-3, μ(MoKα)=1.348 mm-1, F(000)=1 272,R1=0.038 7, wR2=0.088 5. The crystal of complex 2 belongs to monoclinic with space group C2/c, a=1.531 3(16), b=1.868 4(19), c=0.951 8(10) nm, β=112.602(14)°, Z=4, V=2.514(5) nm3, Dc=1.612 g·cm-3, μ(MoKα)=1.572 mm-1, R1=0.025 4, wR2=0.070 4. In the complexes 1 and 2, the structures consist of discrete molecules containing six-coordinate tin atom in a distorted octahedron configuration. In crystal of complex 1, molecules are packed in the unit cell in one-dimensional chain structure through a S...S interaction between adjacent molecule. CCDC: 225420, 1; 225421, 2.展开更多
The novel di(o-fluorobenzyl)tin bis(2-quininate) has been synthesized. The crystal structures of the complex was determined by X-ray diffraction. The crystal belongs to triclinic space group P1 with a=0.770 8(2) nm, b...The novel di(o-fluorobenzyl)tin bis(2-quininate) has been synthesized. The crystal structures of the complex was determined by X-ray diffraction. The crystal belongs to triclinic space group P1 with a=0.770 8(2) nm, b=0.951 9(3) nm, c=1.108 4(3) nm, α=78.260(5)°, β=70.179(4)°, γ=68.594(4)°, V=0.709 4(4) nm3, Z=1, Dc=1.595 g·cm-3, μ(Mo Kα)=9.57 cm-1, F(000)=342, R1=0.021 7, wR=0.056 6. The bond length Sn-C is 0.216 9(2) nm,The Sn-O is 0.217 64(15) nm, The Sn-N is 0.233 89(16) nm.This compound is monomeric, with six-coordinated tin atom in a distorted octahedron geometry. The study on title complex has been performed, with quantum chemistry calculation by means of G98W package and taking Lanl2dz basis set. The stabilities of the complex, the orbital energies and characteristics of some frontier molecular orbitals have been investigated. CCDC: 286107.展开更多
Five amido thiol tin compounds, bis N,N dialkylaminocarbonylethyl tin bis iso octyl sufenylacetates, were prepared by reacting esters thiol tin or ester tin dichloride with secondary amines. The structures of the comp...Five amido thiol tin compounds, bis N,N dialkylaminocarbonylethyl tin bis iso octyl sufenylacetates, were prepared by reacting esters thiol tin or ester tin dichloride with secondary amines. The structures of the compounds were determined by IR, 1H NMR , 119 Sn NMR and elemental analysis. The new compounds have a good heat stability for PVC resin, among them bis N,N dihydroxyethylaminocarbonylethyl tin bis iso octyl sufenylacetate is the best one.展开更多
基金Supported by the Key Foundation of Educational Department of Hunan Province (06A009)the Construct Program of the Key Discipline in Hunan Province and Hengyang Bureau of Science & Technology (06kj17)
文摘Di（o-cyanobenzyl）tin bis（quinoline-2-carboxylate） was synthesized by the reaction of tri（o-cyanobenzyl）tin chloride with quinoline-2-carboxylic acid. The molecular structure of the compound was characterized by elemental analysis, IR, 1H NMR and X-ray diffraction. Crystal data for the compound： tficlinic, space group P1, a = 0.80734（7）, b = 1.00681（9）, c = 1.04811（9） nm, a = 81.7570（10）, β = 7.7240（10）,γ = 81.2850（10）°, V = 0.77581（12） nm3, Z = 1, Dc = 1.488 g/cm3, μ（MoKa） = 0.870 mm^-1 and F（000） = 350. The final R= 0.0204 and wR= 0.0530 for 2677 observed reflections with I 〉2σ（I）, and R = 0.0208 and wR = 0.0532 for all reflections. The molecular structure adopts a distorted octahedral geometry around the Sn atom. The title compound molecules are connected via hydrogen bonding interactions to form a 3D network structure. Quantum chemistry calculation study on the title compound has been performed by means of G98W package at the Lanl2dz basis set. The stability of the compound, orbital energies and some frontier molecular orbital composition characteristics have also been investigated.
基金Supported by the Open Fund Project of Key Laboratory of Functional Organometallic Materials of Hengyang Normal University(15K017,14K014,13K105)Natural Science Foundation of Hunan Province(No.13JJ3112)+1 种基金Scientific&Technological Projects of Hunan Province(No.2014NK3086)Aid programs for Science and Technology Innovative Research Team in Higher Educational Institutions of Hunan Province,the Key Discipline of Hunan Province,Project funding for research and innovation experiment of university students in Hunan Province,and the Scientific Research Fund of Hunan Provincial Education Department of China(No.14C0171,14C0168,15C0199,15C0200)
文摘μ_2-O-and μ_2-dimethylglyoximato-bridged μ_3-O-tris[di（m-fluorobenzyl）tin] bis（dimethylglyoximate）（1） has been synthesized by the reaction of di（m-fluorobenzyl）tin dichloride with dimethylglyoxime. Complex 1 was characterized by means of IR,~1H NMR,elemental analysis and X-ray diffraction. It crystallizes in orthorhombic system,space group Pna21 with a = 2.22172（12）,b = 1.05566（6）,c = 2.15577（12） nm,V = 5.0561（5） nm^3,Z = 4,C_（50）H_（50）F_6N_4O_6Sn_3,Mr = 1273.01,Dc = 1. 6721 g/cm3,μ_（MoΚα） = 15.44 cm^（-1）,F（000） = 2520,R = 0.0281 and wR = 0.0683. The stabilities,orbital energies and composition characteristics of some frontier molecular orbitals of 1 have been investigated with the quantum chemistry calculation. The properties of thermogravimetric and vitro anticancer activities of the compound have been discussed.
基金Project supported by the Natural Science Foundation of Shandong province (No. L2003B01) and the State Key Laboratory of Crystal Materials Shandong University
文摘The title complex bistri(o-fluorbenzyl)tinpiperazinylbisdithiocarbamate (C48H44- F6N2S4Sn2, Mr = 1128.47) was synthesized by the reaction of tri(o-fluorbenzyl)tin chloride with piperazinylbisdithiocarbamate in 2:1 molar ratio. The structure was characterized by elemental analysis, IR and 1H NMR, and the crystal structure was determined by X-ray single-crystal diffrac- tion. The crystal belongs to triclinic, space group P with a= 10.348(5), b = 10.636(6), c = 13.279(7) , a = 68.445(9), b = 86.763(9), g = 61.278(8)o, Z = 1, V = 1179(1) 3, Dc = 1.589 g/cm3, m = 1.296 mm-1, F(000) = 564, R = 0.0534 and wR = 0.0849. In the complex, the tin atoms are five-coordinate to a distorted tirgonal bipyramidal configuration.
基金Supported by the National Natural Science Foundation of China(No.2005038561)Natural Science Foundation of Province,China(Nos.20060571 and 20070406)
文摘A novel macrocyclic complex 2{[（n-Bu2Sn）4O2-L2]2DMF} was synthesized by the reaction of 4-（1,2- dithioethylene）methylene-3,5-disoxo-1,6-heptadiene-1,7-dis-（o-formy~）-dis-p-phenoxyacetic acid（LH2, compound 1） with di-n-butyltin oxide. Compound 1 and complex 2 were characterized by elemental analysis, FTIR spectroscopy, and ~H NMR spectroscopy. The crystal structure of complex 2 was determined by single crystal X-ray diffraction analysis. There are two crystallographic independent molecules in complex 2, and each molecule structure is centro-symmetric and features a central rhombus cyclic Bu4Sn2O2 unit with two exocyclic Sn atoms linked at the O atoms of the four-membered ring. In molecule A, the four Sn atoms are five-coordinated. However, in molecule B, the four Sn atoms have two different coordination geometries, the endocyclic Sn atoms are five-coordinated and the exocyclic Sn atoms are four-coordinated. The dicarboxylate ligands in molecules A and B bridge exocylic or endocyclic tin atoms, forming two macroheterocycles with 26 atoms. Pilot studies have indicated that complex 2 has good anti- bacterial and antitumour activities.
文摘Di(o-fluorbenzyl)tin bis(dithiotetrahydropyrrolcarbamate) (1) and di(p-chlorbenzyl)tin bis(dithiomethylcarbamate) (2) were synthesized. Their structure were characterized by elementary analysis, IR and 1H NMR and the crystal structure were determined by X-ray single crystal diffraction. The crystal of complex 1 belongs to orthorhombic with space group Pccn, a=2.096 1(12) nm, b=1.018 5(6) nm, c=1.205 9(7) nm, Z=4, V=2.574(2) nm3, Dc=1.624 g·cm-3, μ(MoKα)=1.348 mm-1, F(000)=1 272,R1=0.038 7, wR2=0.088 5. The crystal of complex 2 belongs to monoclinic with space group C2/c, a=1.531 3(16), b=1.868 4(19), c=0.951 8(10) nm, β=112.602(14)°, Z=4, V=2.514(5) nm3, Dc=1.612 g·cm-3, μ(MoKα)=1.572 mm-1, R1=0.025 4, wR2=0.070 4. In the complexes 1 and 2, the structures consist of discrete molecules containing six-coordinate tin atom in a distorted octahedron configuration. In crystal of complex 1, molecules are packed in the unit cell in one-dimensional chain structure through a S...S interaction between adjacent molecule. CCDC: 225420, 1; 225421, 2.
文摘The novel di(o-fluorobenzyl)tin bis(2-quininate) has been synthesized. The crystal structures of the complex was determined by X-ray diffraction. The crystal belongs to triclinic space group P1 with a=0.770 8(2) nm, b=0.951 9(3) nm, c=1.108 4(3) nm, α=78.260(5)°, β=70.179(4)°, γ=68.594(4)°, V=0.709 4(4) nm3, Z=1, Dc=1.595 g·cm-3, μ(Mo Kα)=9.57 cm-1, F(000)=342, R1=0.021 7, wR=0.056 6. The bond length Sn-C is 0.216 9(2) nm,The Sn-O is 0.217 64(15) nm, The Sn-N is 0.233 89(16) nm.This compound is monomeric, with six-coordinated tin atom in a distorted octahedron geometry. The study on title complex has been performed, with quantum chemistry calculation by means of G98W package and taking Lanl2dz basis set. The stabilities of the complex, the orbital energies and characteristics of some frontier molecular orbitals have been investigated. CCDC: 286107.
文摘Five amido thiol tin compounds, bis N,N dialkylaminocarbonylethyl tin bis iso octyl sufenylacetates, were prepared by reacting esters thiol tin or ester tin dichloride with secondary amines. The structures of the compounds were determined by IR, 1H NMR , 119 Sn NMR and elemental analysis. The new compounds have a good heat stability for PVC resin, among them bis N,N dihydroxyethylaminocarbonylethyl tin bis iso octyl sufenylacetate is the best one.
