目的对抗肿瘤药物二乙基二氯化锡配合物（Et2SnCl2L）（L=phen，Pphen，DMphen and TMphen）1-4的电子结构和分子性质进行理论研究。方法在B3LYP／6—31G的水平上，采用量子化学密度泛函法进行计算。结果配合物Et2SnCl2（phen）通过两...目的对抗肿瘤药物二乙基二氯化锡配合物（Et2SnCl2L）（L=phen，Pphen，DMphen and TMphen）1-4的电子结构和分子性质进行理论研究。方法在B3LYP／6—31G的水平上，采用量子化学密度泛函法进行计算。结果配合物Et2SnCl2（phen）通过两种方式与DNA结合，一是静电结合，可用静电作用能（Ee）表示氯原子和金属锡原子间的静电作用强度；二是插入结合，配合物的LUMO轨道的能量（εL）、插入配体的电荷（QL）以及插入配体的配位键长（Sn-N）等对配合物与DNA的作用有显著影响。结论对配合物的抗肿瘤活性进行了合理解释并设计了具有较高活性的新配合物5。展开更多
A novel organotin complex [(o-Cl-PhCH2)2Sn(OCOC9H6N)2]·2(C6H6) has been s ynthesized. The crystal structures of the complex was determined by X-ray diffra ction.The crystal belongs to monoclinic space group P2/c ...A novel organotin complex [(o-Cl-PhCH2)2Sn(OCOC9H6N)2]·2(C6H6) has been s ynthesized. The crystal structures of the complex was determined by X-ray diffra ction.The crystal belongs to monoclinic space group P2/c with a=1.322(4) nm, b=1 .035(3) nm, c=1.498(4) nm, 穋m-3, 243549.展开更多
The title complex ｛[(n-C8H17)2Sn(O2CCH2CS2NC4H8O)]2O｝2 has been synthesized by the reaction of (mor- pholinylthiocarbamoylthio)acetic acid with the di-n-octyltin oxide in 1∶1 molar ratio. The complex was character-...The title complex ｛[(n-C8H17)2Sn(O2CCH2CS2NC4H8O)]2O｝2 has been synthesized by the reaction of (mor- pholinylthiocarbamoylthio)acetic acid with the di-n-octyltin oxide in 1∶1 molar ratio. The complex was character- ized by elemental analysis, IR and 1H NMR. The crystal and molecular structure of complex was determined by X-ray single crystal diffraction. The crystal belongs to triclinic system with space group P1 and unit cell dimen- sions: a=1.2015(9) nm, b=1.4818(11) nm, c=1.8941(14) nm, α=72.485(10)°, β=88.586(10)°, γ=66.893(9)°, and Z=1, μ=1.034 mm-1, V=2.941(4) nm3, Dc=1.295 g·cm-3, F(000)=1196, R1=0.0588, wR2=0.1558. The complex is a centrosymmetric structure with a four-membered central endo-cyclic Sn2O2 unit in which two bridged oxygen atoms both connect with an exo-cyclic tin atom. The endo-cyclic tin atoms and the exo-cyclic tin atom are all five-coordinate and have coordination geometry of distorted trigonal bipyramid with an additional weak coordina- tion carboxylate oxygen. Four carboxylate ligands are divided into two types. And two of them are monodentate and connecting to each of exo-cyclic tin atoms by using one oxygen atom, whereas the others bridge to each pair of exo-and endo-cyclic tin atoms utilizing one oxygen atom. CCDC: 277048.展开更多
The title complex {[%n%|Bu-2SnO-2CCH(CS-2NEt-2)-2]-2O}-2 was synthesized and characterized by elemental analysis, IR, NMR and X|ray single crystal diffraction. The results show that the complex belongs to a monoclinic...The title complex {[%n%|Bu-2SnO-2CCH(CS-2NEt-2)-2]-2O}-2 was synthesized and characterized by elemental analysis, IR, NMR and X|ray single crystal diffraction. The results show that the complex belongs to a monoclinic system with space group %C2/c%, and unit cell dimensions: %a%=2.848(5) nm, {%b%=1.381(2) nm}, %c%=3.239(6) nm, %β%=111.11(2)°, %Z=4, V%=11.884(35) nm+3, %D%-c=1.329 g/cm+3, {%F%(000)}=4 912, %S=0.991, R-1=0.053 5, wR-2=0.116 6.% The complex has a centrosymmetric dimer structure mode with a four|membered central %endo%|cyclic Sn-2O-2 unit. The %endo%|cyclic tin atoms are six|coordination and have coordition geometry of distorted octahedron. The %exo%|cyclic tin atoms are five|coordination and have coordination geometry of distorted trigonal bipyramid. This complex was tested %in vitro% against human tumour cell lines, MCF-7 and WiDr, and displayed the higher activity.展开更多
A organotin complex [Ph3Sn(OCOC5H4NO)]n has been synthesized by the reaction of tripnenyltin hydroxide with pyridine-3-carboxylic acid N-oxide in 1∶1 ratio and characterized by elemental analysis, IR and 1H NMR. The ...A organotin complex [Ph3Sn(OCOC5H4NO)]n has been synthesized by the reaction of tripnenyltin hydroxide with pyridine-3-carboxylic acid N-oxide in 1∶1 ratio and characterized by elemental analysis, IR and 1H NMR. The crystal structure has been determined by X-ray single crystal diffraction. The crystal belongs to monoclinic space group P21/c, with a=1.378 29(7) nm, b=1.635 85(8) nm, c=1.881 01(9) nm, β=96.048(2)°, Z=8, V=4.217 5(4) nm3, Dc=1.537 Mg·m-3, μ=1.236 mm-1, F(000)=1 952, R=0.034 3, wR=0.106 3, GOF=1.006. In the molecular structure of the title compound, the tin atoms are five-coordinated in a trigonal bipyramidal geometry. A one-dimensional linear polymer is formed through the interaction between the O atoms of N-O and tin atoms of the adjacent molecule. CCDC: 682506.展开更多
Diorganotin(Ⅳ) compound [(p-CNC6H4CH2)2Sn(C9H7N3O3)(H2O)]2 was synthesized by the reaction of tri-p-cyanobenzyltin chloride with Schiff base ligand pyruvic acid isonicotinyl hydrazone. The compound was characterized ...Diorganotin(Ⅳ) compound [(p-CNC6H4CH2)2Sn(C9H7N3O3)(H2O)]2 was synthesized by the reaction of tri-p-cyanobenzyltin chloride with Schiff base ligand pyruvic acid isonicotinyl hydrazone. The compound was characterized by elemental analysis, IR, 1H NMR. The crystal structure was determined by X-ray single crystal diffraction. The crystal belongs to monoclinic space group C2/c, with a=3.143 1(3) nm, b=0.989 99(10) nm, c=1.785 68(18) nm, β=114.908 0(13)°, V=5.039 6(9) nm3, Z=4, μ=1.054 mm-1, Dc=1.513 Mg·m-3, F(000)=2 304, R=0.042 8, wR=0.090 3, GOF=0.997. In this compound, the Sn atom exists in a distorted octahedral coordination environment in which one water molecule, one tridentate pyruvic acid isonicotinyl hydrazone ligand, and two trans p-cyanobenzyl groups coordinate to each Sn center, the angle of the axial C10-Sn1-C18 is 166.1(2)°. Two molecules form a weak-bridged dimmer with weak interactions of Sn...O bonding and hydrogen bonds. CCDC: 270796.展开更多
Two new cyclic pentacoordinative organotin(IV) complexes, 2,4-dihydroxyacetophenone tribenzyltin(HAPTBT) and 2,4-dihydroxyacetophenone triphenyltin(HAPTPT) were synthesized and used as anion ionophore for PVC membrane...Two new cyclic pentacoordinative organotin(IV) complexes, 2,4-dihydroxyacetophenone tribenzyltin(HAPTBT) and 2,4-dihydroxyacetophenone triphenyltin(HAPTPT) were synthesized and used as anion ionophore for PVC membrane electrode. The new electrodes exhibit specificity selectivity for salicylate. The electrode based on HAPTBT as a neutral carrier displays a highly potentiometric response to salicylate and an anti-Hofmeister selectivity sequence in the following order: Sal- > SCN- > I- > NO2- > Br- > Cl- > ClO4- > NO3- > SO42-. The electrode has the advantages of fast response, stability and reproducibility, simplicity. The response mechanism is discussed in view of UV spectroscopy technique. The results show that there are close relationship between the potentiometric response characteristics and structure of organotin(IV) complexes. The electrode was applied to medicine analysis with satisfactory results.展开更多
文摘目的对抗肿瘤药物二乙基二氯化锡配合物（Et2SnCl2L）（L=phen，Pphen，DMphen and TMphen）1-4的电子结构和分子性质进行理论研究。方法在B3LYP／6—31G的水平上，采用量子化学密度泛函法进行计算。结果配合物Et2SnCl2（phen）通过两种方式与DNA结合，一是静电结合，可用静电作用能（Ee）表示氯原子和金属锡原子间的静电作用强度；二是插入结合，配合物的LUMO轨道的能量（εL）、插入配体的电荷（QL）以及插入配体的配位键长（Sn-N）等对配合物与DNA的作用有显著影响。结论对配合物的抗肿瘤活性进行了合理解释并设计了具有较高活性的新配合物5。
文摘A novel organotin complex [(o-Cl-PhCH2)2Sn(OCOC9H6N)2]·2(C6H6) has been s ynthesized. The crystal structures of the complex was determined by X-ray diffra ction.The crystal belongs to monoclinic space group P2/c with a=1.322(4) nm, b=1 .035(3) nm, c=1.498(4) nm, 穋m-3, 243549.
文摘The title complex ｛[(n-C8H17)2Sn(O2CCH2CS2NC4H8O)]2O｝2 has been synthesized by the reaction of (mor- pholinylthiocarbamoylthio)acetic acid with the di-n-octyltin oxide in 1∶1 molar ratio. The complex was character- ized by elemental analysis, IR and 1H NMR. The crystal and molecular structure of complex was determined by X-ray single crystal diffraction. The crystal belongs to triclinic system with space group P1 and unit cell dimen- sions: a=1.2015(9) nm, b=1.4818(11) nm, c=1.8941(14) nm, α=72.485(10)°, β=88.586(10)°, γ=66.893(9)°, and Z=1, μ=1.034 mm-1, V=2.941(4) nm3, Dc=1.295 g·cm-3, F(000)=1196, R1=0.0588, wR2=0.1558. The complex is a centrosymmetric structure with a four-membered central endo-cyclic Sn2O2 unit in which two bridged oxygen atoms both connect with an exo-cyclic tin atom. The endo-cyclic tin atoms and the exo-cyclic tin atom are all five-coordinate and have coordination geometry of distorted trigonal bipyramid with an additional weak coordina- tion carboxylate oxygen. Four carboxylate ligands are divided into two types. And two of them are monodentate and connecting to each of exo-cyclic tin atoms by using one oxygen atom, whereas the others bridge to each pair of exo-and endo-cyclic tin atoms utilizing one oxygen atom. CCDC: 277048.
文摘The title complex {[%n%|Bu-2SnO-2CCH(CS-2NEt-2)-2]-2O}-2 was synthesized and characterized by elemental analysis, IR, NMR and X|ray single crystal diffraction. The results show that the complex belongs to a monoclinic system with space group %C2/c%, and unit cell dimensions: %a%=2.848(5) nm, {%b%=1.381(2) nm}, %c%=3.239(6) nm, %β%=111.11(2)°, %Z=4, V%=11.884(35) nm+3, %D%-c=1.329 g/cm+3, {%F%(000)}=4 912, %S=0.991, R-1=0.053 5, wR-2=0.116 6.% The complex has a centrosymmetric dimer structure mode with a four|membered central %endo%|cyclic Sn-2O-2 unit. The %endo%|cyclic tin atoms are six|coordination and have coordition geometry of distorted octahedron. The %exo%|cyclic tin atoms are five|coordination and have coordination geometry of distorted trigonal bipyramid. This complex was tested %in vitro% against human tumour cell lines, MCF-7 and WiDr, and displayed the higher activity.
文摘A organotin complex [Ph3Sn(OCOC5H4NO)]n has been synthesized by the reaction of tripnenyltin hydroxide with pyridine-3-carboxylic acid N-oxide in 1∶1 ratio and characterized by elemental analysis, IR and 1H NMR. The crystal structure has been determined by X-ray single crystal diffraction. The crystal belongs to monoclinic space group P21/c, with a=1.378 29(7) nm, b=1.635 85(8) nm, c=1.881 01(9) nm, β=96.048(2)°, Z=8, V=4.217 5(4) nm3, Dc=1.537 Mg·m-3, μ=1.236 mm-1, F(000)=1 952, R=0.034 3, wR=0.106 3, GOF=1.006. In the molecular structure of the title compound, the tin atoms are five-coordinated in a trigonal bipyramidal geometry. A one-dimensional linear polymer is formed through the interaction between the O atoms of N-O and tin atoms of the adjacent molecule. CCDC: 682506.
文摘Diorganotin(Ⅳ) compound [(p-CNC6H4CH2)2Sn(C9H7N3O3)(H2O)]2 was synthesized by the reaction of tri-p-cyanobenzyltin chloride with Schiff base ligand pyruvic acid isonicotinyl hydrazone. The compound was characterized by elemental analysis, IR, 1H NMR. The crystal structure was determined by X-ray single crystal diffraction. The crystal belongs to monoclinic space group C2/c, with a=3.143 1(3) nm, b=0.989 99(10) nm, c=1.785 68(18) nm, β=114.908 0(13)°, V=5.039 6(9) nm3, Z=4, μ=1.054 mm-1, Dc=1.513 Mg·m-3, F(000)=2 304, R=0.042 8, wR=0.090 3, GOF=0.997. In this compound, the Sn atom exists in a distorted octahedral coordination environment in which one water molecule, one tridentate pyruvic acid isonicotinyl hydrazone ligand, and two trans p-cyanobenzyl groups coordinate to each Sn center, the angle of the axial C10-Sn1-C18 is 166.1(2)°. Two molecules form a weak-bridged dimmer with weak interactions of Sn...O bonding and hydrogen bonds. CCDC: 270796.
文摘Two new cyclic pentacoordinative organotin(IV) complexes, 2,4-dihydroxyacetophenone tribenzyltin(HAPTBT) and 2,4-dihydroxyacetophenone triphenyltin(HAPTPT) were synthesized and used as anion ionophore for PVC membrane electrode. The new electrodes exhibit specificity selectivity for salicylate. The electrode based on HAPTBT as a neutral carrier displays a highly potentiometric response to salicylate and an anti-Hofmeister selectivity sequence in the following order: Sal- > SCN- > I- > NO2- > Br- > Cl- > ClO4- > NO3- > SO42-. The electrode has the advantages of fast response, stability and reproducibility, simplicity. The response mechanism is discussed in view of UV spectroscopy technique. The results show that there are close relationship between the potentiometric response characteristics and structure of organotin(IV) complexes. The electrode was applied to medicine analysis with satisfactory results.
