二(三甲硅基环戊二烯基)二氯合锆的合成和晶体结构

在 THF中 ,通过三甲硅基环戊二烯基锂与四氯化锆反应合成了标题化合物 ,经元素分析 ,IR和 1 H NMR谱表征了其结构 ,并用 X-射线衍射测定了晶体结构 ,该晶体属于三斜晶系 ,空间群为 P1 ,晶体学参数 :a=0 .6787(6) ,b=1 .2 92 4 (2 ) ,c=1 .30 34(2 ) nm,α=67.83(1 ) ,β=82 .50 (3) ,γ=75.64 (3)°,V=1 .0 2 5nm3 ,Z=2 ,Dx=1 .41 5 g· cm-3 ,μ=8.989cm-1 ,F (0 0 0 ) =448,R=0 .0 32。质谱研究表明 ,化合物在质谱过程中发生二聚 C*p2 ZrClZr C*P2Cl(C*P=C5H4Si Me3 )。     

有机锡配合物[(o-Cl-PhCH2)2Sn(OCOC9H6N)2]·2(C6H6)的合成和晶体结构研究

0引言某些有机锡羧酸酯化合物具有杀虫、杀菌和抗癌活性,引起人们极大的兴趣[1~3]。近年来的研究结果表明,该类化合物中心锡原子的配位形式既决定于与锡原子直接相连的烃基的结构,也与配体的类型有关,尤其是含有孤电子对的杂环酸的引入,导致了许多新型结构有机锡化合物的产生[4     

[Cu(PTA)(Phen)2](p-MBA)(H6O)配合物的合成、晶体结构及电化学分析

The crystal structure of the title complex with the stoichiometric formula [Cu(PTA)(Phen)₂](p-MBA)(H₆O) (Phen=1,10-phenanthroline, PTA=terephthalic acid, p-MBA=p-toluic acid) has been determined by single-crystal X-ray diffraction. The crystal (C₄₈H₄₀CuN₄O₁₀, M_r=896.38) belongs to the monoclinic space group C2/c, with the following crystallographic parameters: a=1.778 6(3) nm, b=1.912 5(3) nm, c=1.389 9(2) nm, β=114.686(2)°, V=4.295 7(12) nm³, D_c=1.386 g·cm^-3, Z=4, μ(Mo Kα)=0.574 mm^-1, F(000)=1 860, final GooF=1.019, R=0.054 0, wR=0.148 3 for 2 644 observed reflections (I>2σ(I)). The crystal structure shows that the copper(Ⅱ) ion is coordinated with two oxygen atoms from one terephthalic acid molecule and four nitrogen atoms from two 1,10-phenanthroline molecules, forming a distorted octahedral coordination geometry. The cyclic voltametric behavior of the complex is also reported. CCDC: 298809.     

三(邻氯苄基)氯化锡的合成、结构和量子化学研究

邻氯苄基氯与锡反应合成三(邻氯苄基)氯化锡，经x射线方法测定了新化合物 的晶体结构，化合物属三方晶系，空间群为R-3，晶体学参数：α=b=1．3583(4) mn，c=2．1147(8)am，v=3．3790(19)nm~3，Z=6，μ(Mo kα)=16．11cm~-1， r (000)：1572，R_1=O．0755；Sn-C键长分别为0．2148(13)和0．220(2)nm，Sn-C1 键为0．2528(15)和0．2477(13)Bill．中心锡原子与亚甲基碳和氯原子构成畸型四 面体．并对其结构进行量子化学从头计算，探讨化合物的稳定性、分子轨道能量、 原子净电荷布居规律以及一些前沿分子轨道的组成特征．     

配合物[Mn(2,2′-bipy)(H_2O)_4]·(m-phth)的水热合成和晶体结构(英文)

0IntroductionAs the active sites of several mononuclear en-zymes are five-or six-coordinate manganese speciescontaining coordinated carboxylate groups,water andnitrogen-donor molecules research on the coordinationcompounds of manganese with such coligands hasgrown[1,2].There has been extensive interest in man-ganese chemistry due to the involvement of manganesein many biosystems and magnetic materials[3￣5].Theisophthalate as a potential bidentate ligand seemsquite suitable for self-assembly s…     

μ-氧-双(三苄基锡)的合成及晶体结构

用X-射线衍射方法测定了μ-氧-双(三苄基锡)的晶体结构，该化合物晶体属三方晶系，空间群为R3，晶体学参数：a=b=c=0.9646 nm，α=β=γ=83.99(1)°，V=0.8840 nm³, Z=1, D_x=1.503 g·cm^-3, μ=14.473 cm^-1, F(000)=402, R相似文献   

1-(4-磺酸基苯基)-3-[4-(苯基偶氮)苯基]-三氮烯与季铵盐型阳离子表面活性剂的显色反应及应用

合成了１－（４－磺酸基苯基）－３－［４－（苯基偶氮）苯基］－三氮烯（ＳＰＡＰＴ）,研究了该试剂在强碱性介质中与季铵盐型阳离子表面活性剂溴化十六烷基吡啶（ＣＰＢ）和溴化十六烷基三甲铵（ＣＴＭＡＢ）的显色反应体系,试剂与表面活性剂形成１∶３的紫红色离子缔合物,其表观摩尔吸光系数分别为１．６７×１０４和１．０６×１０４Ｌ·ｍｏｌ－１·ｃｍ－１。测定了显色体系中ＣＰＢ和ＣＴＭＡＢ的临界胶束浓度（ＣＭＣ）,证明在比尔定律范围内,ＣＰＢ和ＣＴＭＡＢ均以单分子缔合显色。确定了显色体系最佳实验条件     

有机锡氧簇合物[(μ-O)(μ-OH)Sn_2(n-Bu)_4]_2(C_5H_4NCO_2)_2的合成、结构和量子化学研究

吡啶-4-甲酸与(n-Bu)2SnO反应合成二(μ-氧)二(μ-羟基氧)桥联四[二(正丁基)锡]二(吡啶-4-甲酸酯),经元素分析、1H NMR、IR和X-射线衍射表征分子结构,该配合物晶体属单斜晶系,空间群P21/n,晶胞参数:a=1.306 5(3)nm,b=1.314 5(2)nm,c=1.660 8(3)nm,β=96.180(5)°,V=2.835 7(9)nm3,Z=4,Dc=1.454 g.cm-3,μ(Mo Kα)=1.784 mm-1,F(000)=1 248,R1=0.044 9,wR2=0.124 1(I2σ(I))和R1=0.088 7,wR2=0.175 6(对所有的衍射)。共收集15 802个衍射点,其中独立衍射点4 885个,可观察衍射(I2σ(I))点2 733个用于结构精修。中心Sn原子形成五配位畸变三角双锥构型,分子间通过N…H-O氢键作用形成二维网络结构。利用量子化学G98W软件,在Lanl2dz基组对配合物的稳定性、前沿分子轨道组成及能量进行研究。     

Syntheses,Structures and Antitumor Activities of Tri(o-bromobenzyl)tin Diethyldithiocarbamate and Tri(m-fluorobenzyl)tin Pyrrolidine Dithiocarbamate

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, ¹³C and ¹¹⁹Sn), 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.     

两个三(2-甲基-2-苯基丙基)锡含N杂环羧酸酯的合成、结构、热稳定性、量子化学及毒性研究

在甲醇中氧化双[三(2-甲基-2-苯基)丙基锡]分别与吡嗪-2-甲酸、吲唑-3-甲酸反应,合成了2个三(2-甲基-2-苯基丙基)锡含N杂环羧酸酯(PhCMe2CH2)3Sn[O2C(C4N2H3)](1)和(PhCMe2CH2)3Sn[O2C(C7N2H5)](2)。经IR、1H和13C NMR、元素分析和X-射线单晶衍射表征结构。配合物1属单斜晶系,空间群P21/n,晶体学参数:a=1.209 31(7)nm,b=1.818 15(11)nm,c=1.491 39(9)nm,β=93.567(3)°,Z=4,V=3.272 8(3)nm3,Dc=1.302 Mg·m-3,μ(Mo Kα)=0.812 mm-1,F(000)=1 328,R1=0.027 5,wR2=0.067 0。配合物2属三斜晶系,空间群P1。晶体学参数:a=1.153 10(7)nm,b=1.819 73(11)nm,c=2.620 40(16)nm,α=86.866(2)°,β=87.063(2)°,γ=73.332(2)°,Z=6,V=5.255 9(6)nm3,Dc=1.288 Mg·m-3,μ(Mo Kα)=0.762 mm-1,F(000)=2 112,R1=0.037 4,wR2=0.092 5。1和2的中心锡原子均为畸变四面体构型。通过分子间C-H…O和N-H…N氢键作用,配合物2形成环状三聚体结构;两相邻三聚体间,经C-H…π作用进一步扩展成为六聚体。热重分析结果表明,1和2具有良好的热稳定性,分别在210、240℃以下可以稳定存在。毒性测试的初步结果表明,配合物1、2对石螺急性毒性较小,具有较好的环境相容性,且1的毒性低于2和苯丁锡。