A novel complex tri（o-bromobenzyl）tin ferrocenecarboxylate has been synthesized and its crystal structure was determined by X-ray diffraction. It belongs to orthorhombic, space group Pbca with a = 1.1340（3）, b = 1...A novel complex tri（o-bromobenzyl）tin ferrocenecarboxylate has been synthesized and its crystal structure was determined by X-ray diffraction. It belongs to orthorhombic, space group Pbca with a = 1.1340（3）, b = 1.7823 （4）, c = 3.0119（8） nm, V = 6.088（3） nm^3, Mr = 857.81,Z = 8, Dc = 1.872 g/cm^3,μ（MoKα） = 52.63 cm^-1, F（000） = 3328, R = 0.0683 and wR = 0.1057. The tin atom adopts a distorted tetrahedral coordination geometry. Further studies on the title complex have been performed with quantum chemistry calculation at the Lanl2dz basis set level using G98W package. The stability of the complex, some frontier molecular orbital energies and composition characteristics of some frontier molecular orbitals have been investigated.展开更多
The title complex, tri(o-chlorobenzyl)tin ester of 4-pyridinecarboxylic acid, has been synthesized by the reaction of bis[tri(2-chlorobenzyl)tin] oxide with 4-pyridinyl carboxylic acid and characterized by elemental...The title complex, tri(o-chlorobenzyl)tin ester of 4-pyridinecarboxylic acid, has been synthesized by the reaction of bis[tri(2-chlorobenzyl)tin] oxide with 4-pyridinyl carboxylic acid and characterized by elemental analysis, IR and H NMR, and its crystal structure was 1 determined by X-ray single-crystal diffraction. The crystal belongs to triclinic, space group P21/n with a = 8.821(7), b = 18.888(15), c = 15.333(12) ?, β = 92.390(12)°, Z = 4, V = 2552(3) ?3, Dc= 1.607 g/cm3, μ = 1.340 mm-1, F(000) = 1232, R = 0.0408 and wR = 0.0962. In the molecular structure of the title complex, the tin atoms are five-coordinated into a trigonal bipyramidal geometry by coordinating to the intermolecular pyridine N atoms of carboxylate groups. The resulting structure is a one-dimensional linear polymer containing Sn–O (2.150(4) ?) and Sn–N (2.522(4) ?) bonds.展开更多
The tris[（2-methyl-2-phenyl）propyl]（2,4-dinitro-phenolato）tin was synthesized by the reaction of bis[tri（2-methyl-2-phenyl）propyltin] oxide with 2,4-dinitrophenol. The compound was characterized by IR, 1H NMR sp...The tris[（2-methyl-2-phenyl）propyl]（2,4-dinitro-phenolato）tin was synthesized by the reaction of bis[tri（2-methyl-2-phenyl）propyltin] oxide with 2,4-dinitrophenol. The compound was characterized by IR, 1H NMR spectra and elemental analysis. The crystal structure has been determined by X-ray diffraction. The crystal belongs to the monoclinic system, space group P21/n with a = 0.9649（0）, b = 1.0087（8）, c = 3.4867（4） nm, β = 90.965（7） , Z = 4, V = 3.3933（7） nm3, Dc = 1.369 Mg·m-3, （MoKa） = 0.796 mm-1, F（000） = 1440, R = 0.0345 and wR = 0.0821. The tin atom has a distorted tetrahedral geometry. The 2D network structure of the complex is formed by hydrogen bonds and π-π effects. The stabilities, orbital energies and composition characteristics of some frontier molecular orbitals of the complexes have been investigated with the aid of G98W software.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
Tri(o-bromobenzyl)tin diethyldithiocarbamate(1) and tri(m-fluorobenzyl)tin pyrrolidine dithiocarbamate(2) have been synthesized and characterized by elemental analysis, IR spectroscopy, NMR(~1 H, ^(13)C and ^(119)Sn),...Tri(o-bromobenzyl)tin diethyldithiocarbamate(1) and tri(m-fluorobenzyl)tin pyrrolidine dithiocarbamate(2) have been synthesized and characterized by elemental analysis, IR spectroscopy, NMR(~1 H, ^(13)C and ^(119)Sn), thermogravimetric analysis and single-crystal X-ray diffraction. The two complexes crystallize in the triclinic system space group P1. For complex 1, a = 0.9770(1), b = 1.1011(1), c = 1.4583(1) nm, α = 78.431(1)°, β = 86.307(1)°, γ = 69.712(1)°, V = 1.4417(2) nm^3, Z = 2, Dc = 1.790 g/cm^3, m(Mo Kα) = 52.04 cm–1, F(000) = 756, R = 0.0434 and wR = 0.0593. For complex 2, a = 0.7055(1), b = 1.3349(3), c = 1.3782(3) nm, α = 89.216(2)°, β = 82.044(2)°, γ = 84.637(2)°, V = 1.2799(5) nm^3, Z = 2, Dc = 1.537 g/cm^3, m(Mo Kα) = 11.98 cm^(–1), F(000) = 596, R = 0.0313 and wR = 0.0333. The two complexes represent mononuclear structures with five-coordinated [SnC3S2] cores forming a distorted trigonal bipyramid. The quantum chemical calculations of 1 and 2 have been investigated. The antitumor activity shows that 1 and 2 have higher activities than cisplatinum against Colo205, HepG2, MCF-7, Hela and H460 cell line in vitro.展开更多
The novel complex tri(o chlorobenzyl)tin ferrocenecarboxylate have been synthesized.The crystal structure of the complex has been determined by X ray diffraction.The crystal belong to orthorhombic with space group Pbc...The novel complex tri(o chlorobenzyl)tin ferrocenecarboxylate have been synthesized.The crystal structure of the complex has been determined by X ray diffraction.The crystal belong to orthorhombic with space group Pbca with a=0.1242(5), b=1.7242(7), c=3.0583(13)nm, V=5.928(4)nm3,Z=8, Dc=1.623g·cm-3,μ(MoKα)= 0.1631cm-1,F(000)=2896,R1=0.0461,wR2=0.0931. The bond lengths of Sn C is 0.2148(4), 0.2152(6) and 0.2176(5)nm, respectively. The Sn O is 0.2073(4)nm. The tin atom has a distorted tetrahedral geometry. The study on title complex has been performed,with quantum chemistry calculation by means of G98W package and taking Lanl2dz basis set. The stability of the complex, some frontier molecular orbital energies, the populations of the atomic net charges in complex and composition characteristics of some frontier molecular orbitals have been investigated. CCDC: 184267.展开更多
基金Supported by the Key Foundation of Education Committee of Hunan Province (06A009)the Natural Science Foundation of Hunan Province (05JJ40015, 06JJ50022)
文摘A novel complex tri（o-bromobenzyl）tin ferrocenecarboxylate has been synthesized and its crystal structure was determined by X-ray diffraction. It belongs to orthorhombic, space group Pbca with a = 1.1340（3）, b = 1.7823 （4）, c = 3.0119（8） nm, V = 6.088（3） nm^3, Mr = 857.81,Z = 8, Dc = 1.872 g/cm^3,μ（MoKα） = 52.63 cm^-1, F（000） = 3328, R = 0.0683 and wR = 0.1057. The tin atom adopts a distorted tetrahedral coordination geometry. Further studies on the title complex have been performed with quantum chemistry calculation at the Lanl2dz basis set level using G98W package. The stability of the complex, some frontier molecular orbital energies and composition characteristics of some frontier molecular orbitals have been investigated.
文摘The title complex, tri(o-chlorobenzyl)tin ester of 4-pyridinecarboxylic acid, has been synthesized by the reaction of bis[tri(2-chlorobenzyl)tin] oxide with 4-pyridinyl carboxylic acid and characterized by elemental analysis, IR and H NMR, and its crystal structure was 1 determined by X-ray single-crystal diffraction. The crystal belongs to triclinic, space group P21/n with a = 8.821(7), b = 18.888(15), c = 15.333(12) ?, β = 92.390(12)°, Z = 4, V = 2552(3) ?3, Dc= 1.607 g/cm3, μ = 1.340 mm-1, F(000) = 1232, R = 0.0408 and wR = 0.0962. In the molecular structure of the title complex, the tin atoms are five-coordinated into a trigonal bipyramidal geometry by coordinating to the intermolecular pyridine N atoms of carboxylate groups. The resulting structure is a one-dimensional linear polymer containing Sn–O (2.150(4) ?) and Sn–N (2.522(4) ?) bonds.
基金the Natural Science Foundation of Hunan Province (No. 11JJ3021)the Innovation Platform Open fund of Hunan Provincial Education Department (No.09K099 and No. 10K010) and a key project (No. 10A014)+3 种基金the Hunan Provincial Scientific Program (No.2010JT4041)the open fund of the Key Laboratory of Functional Organometallic Materials of Colleges of Hunan Province (No.10K02)Hengyang Municipal Scientific Program (2011KG56)the Youth Program of Hengyang Normal University (No. 11A28)
文摘The tris[（2-methyl-2-phenyl）propyl]（2,4-dinitro-phenolato）tin was synthesized by the reaction of bis[tri（2-methyl-2-phenyl）propyltin] oxide with 2,4-dinitrophenol. The compound was characterized by IR, 1H NMR spectra and elemental analysis. The crystal structure has been determined by X-ray diffraction. The crystal belongs to the monoclinic system, space group P21/n with a = 0.9649（0）, b = 1.0087（8）, c = 3.4867（4） nm, β = 90.965（7） , Z = 4, V = 3.3933（7） nm3, Dc = 1.369 Mg·m-3, （MoKa） = 0.796 mm-1, F（000） = 1440, R = 0.0345 and wR = 0.0821. The tin atom has a distorted tetrahedral geometry. The 2D network structure of the complex is formed by hydrogen bonds and π-π effects. The stabilities, orbital energies and composition characteristics of some frontier molecular orbitals of the complexes have been investigated with the aid of G98W software.
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 Open Fund Project of Innovation Platform Hunan Province Higher Educational Institutions(18K089)the Fund for the Applied Key Discipline of Hunan Province+1 种基金the Support Plan for University Science and Technology Innovation Team of Hunan ProvinceAid programs for Science and Technology Innovative Research Team in Higher Educational Institutions of Hunan Province。
文摘Tri(o-bromobenzyl)tin diethyldithiocarbamate(1) and tri(m-fluorobenzyl)tin pyrrolidine dithiocarbamate(2) have been synthesized and characterized by elemental analysis, IR spectroscopy, NMR(~1 H, ^(13)C and ^(119)Sn), thermogravimetric analysis and single-crystal X-ray diffraction. The two complexes crystallize in the triclinic system space group P1. For complex 1, a = 0.9770(1), b = 1.1011(1), c = 1.4583(1) nm, α = 78.431(1)°, β = 86.307(1)°, γ = 69.712(1)°, V = 1.4417(2) nm^3, Z = 2, Dc = 1.790 g/cm^3, m(Mo Kα) = 52.04 cm–1, F(000) = 756, R = 0.0434 and wR = 0.0593. For complex 2, a = 0.7055(1), b = 1.3349(3), c = 1.3782(3) nm, α = 89.216(2)°, β = 82.044(2)°, γ = 84.637(2)°, V = 1.2799(5) nm^3, Z = 2, Dc = 1.537 g/cm^3, m(Mo Kα) = 11.98 cm^(–1), F(000) = 596, R = 0.0313 and wR = 0.0333. The two complexes represent mononuclear structures with five-coordinated [SnC3S2] cores forming a distorted trigonal bipyramid. The quantum chemical calculations of 1 and 2 have been investigated. The antitumor activity shows that 1 and 2 have higher activities than cisplatinum against Colo205, HepG2, MCF-7, Hela and H460 cell line in vitro.
文摘The novel complex tri(o chlorobenzyl)tin ferrocenecarboxylate have been synthesized.The crystal structure of the complex has been determined by X ray diffraction.The crystal belong to orthorhombic with space group Pbca with a=0.1242(5), b=1.7242(7), c=3.0583(13)nm, V=5.928(4)nm3,Z=8, Dc=1.623g·cm-3,μ(MoKα)= 0.1631cm-1,F(000)=2896,R1=0.0461,wR2=0.0931. The bond lengths of Sn C is 0.2148(4), 0.2152(6) and 0.2176(5)nm, respectively. The Sn O is 0.2073(4)nm. The tin atom has a distorted tetrahedral geometry. The study on title complex has been performed,with quantum chemistry calculation by means of G98W package and taking Lanl2dz basis set. The stability of the complex, some frontier molecular orbital energies, the populations of the atomic net charges in complex and composition characteristics of some frontier molecular orbitals have been investigated. CCDC: 184267.
