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用量子化学密度泛函方法,在B3LYP/6-31G*水平下研究了叔丁基自由基(CH3)3C和NO2气体的反应机理.研究表明,该反应是在单、三态势能面上的多通道反应.不同反应通道的产物不同,单态下反应更容易发生.常温下对于一个敞开体系(例如在大气当中),(CH3)3C自由基和NO2作用主要生成比较稳定的化合物(CH3)3CONO和(CH3)3CNO2.这对于消除大气污染起到一定的作用. 相似文献
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四元混配配合物[Ce(CH2=C(CH3)-COO)2(NO3)(phen)]2的合成、表征及晶体结构 总被引:5,自引:0,他引:5
A new complex with mixed-quadriligand [Ce(CH2=C(CH3)-COO)2(NO3)(phen)]2 has been synthesized in aqueous solution of slight acidity and characterized by elementary analysis, IR and TGA. The crystal structure determination shows that the complex belongs to triclinic, space group P1, a=9.614?, b=10.047?, c=11.821?, Z=2, α=100.88(3)°, β=106.29(3)°, γ=97.93(2)°, V=1054(5)?3, Dc=1.741g·cm-3, F(000)=546.00, μ(MoKα)=22.06cm-1. And the crystal is consisted of a binuclear molecule. The coordina-tion of Ce3+ is nine. 相似文献
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The new complex [Ce(CH2=C(CH3)COO)2(NO3)(Phen)]2 was prepared in ethanol-aqueous solution with 8-hydroxyquinoline as the acidity regulator. Its crystal structure was determined by X-ray diffraction analysis. The title complex is triclinic, space group P1, a=1.00832(3)nm, b=1.02858(8)nm, c=1.12350(8)nm, α=113.9250(10)°, β=103.8210(10)°, γ=81.4650(10)°, V=1.03252(14)nm3, Z=1, Dc=1.700g·cm-3, F(000)=522. The coordination number of Ce3+ is nine. CCDC: 211278. 相似文献
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T. Yu. Glazunova A. I. Boltalin S. I. Troyanov 《Russian Journal of Coordination Chemistry》2005,31(4):247-252
Novel anhydrous trinuclear 3-oxo complexes of Cr(III), Cr3(3-O)(CF3COO)6(CH3COOH)2(CF3COO) (I) and of Cr(III,III,II), Cr3(3-O)(CF3COO)6(CH3COOH)2(THF) (II) (where THF is (CH2)4O) are synthesized by anodic dissolution of metallic chromium in solutions of trifluoroacetic acid in acetonitrile and in tetrahydrofuran and their structures are studied by X-ray diffraction analysis. Complex I forms orthorhombic crystals with space group Pna21, a = 9.778(1) , b = 16.042(2) , c = 22.851(4) , Z = 4, R
1 = 0.0332; complex II crystallizes in monoclinic system: space group P21/c, a = 9.866(1) , b = 17.895(2) , c = 21.167(4) , = 100.75(2)°, Z = 4, R = 0.0422. The average Cr-(3-O) distances in compounds I and II are almost equal (1.943(3) and 1.927(3) ). An average length of the Cr-O bond in octahedral surrounding of metal atoms is different in complexes I and II (1.985(4) and 2.003(3) , respectively), which is specified by different oxidation states of the metal atom. The CrCr distances lie in an interval of 3.366(1)–3.337(1) .__________Translated from Koordinatsionnaya Khimiya, Vol. 31, No. 4, 2005, pp. 266–272.Original Russian Text Copyright © 2005 by Glazunova, Boltalin, Troyanov. 相似文献
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E. A. Frolova E. A. Makeeva V. T. Orlova V. P. Danilov 《Russian Journal of Inorganic Chemistry》2009,54(12):2002-2004
The solubilities and nature of solid phases in the Co(NO3)2-(CH3)2SO-H2O system were studied at 25°C. A new congruently saturating compound was recovered: Co(NO3)2 · 4(CH3)2SO · 2H2O. The concentration boundaries of its crystallization in the system were determined. The compound was studied by the Schreinemakers
wet residue method, X-ray powder diffraction, differential thermal analysis, crystal-optical analysis, and IR spectroscopy. 相似文献
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Three bismuth(Ⅲ) complexes Bi(1,10-phen)[S2CN(CH3)2]2(NO3) (1), {Bi(S2COCH3)[S2CNC6Hs(CH3)]2}2 (2) and [Bi(S2CNBu2)2(CH3OH)(NO3)]∞ (3) were synthesized and characterized by elemental analysis and IR spectra. Their crystal structures were determined by X-ray single crystal diffraction analysis. Studies show that complex 1 has a monomeric structure with the central bismuth atom eight-coordinated in a capped distorted pentagonal bipyramidal geometry. The complex 2 takes centrosymmetric dimeric structure and the bismuth atoms are seven-coordinated in distorted pentagonal bipyramidal geometry.In complex 3, the bismuth atoms are seven-coordinated in distorted pentagonal bipyramidal geometry by bridging nitrate O atoms and the resulting structure is onedimensional infinite chain polymer. 相似文献
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配合物[La(pic)3(phen)2]·CH3CN的合成及晶体结构 总被引:3,自引:0,他引:3
The Lanthanum picrate complex with 1,10-phenanthroline was synthesized, whose chemical formula can be written in [La(pic)3(phen)2]·CH3CN. The crystal Xray diffraction analysis shows that crystal belongs to monoclinic with space group P21/a and unit cell parameters:a=17.072(4),b=16.083(4),c=17.789(4),β=106.34(2)°,V=4687(4)3, Z=4,Dc=1.735g·cm3, μ=10.106cm1,F(000)=2448,R=0.0589,Rw=0.0589. The coordination number of La3+ is nine. Acetonitrile, a solvent molecule is not coordinated. Between three Pic ligands, that possesses 2 bidentate forms six member ring with La. The other is unidentate ligand. As usually, phen is bidentate ligand. 相似文献
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[Eu2(o-ClC6H4OCH2COO)6(C12H8N2)2(H2O)2]·(CH3)2SO的晶体结构和荧光光谱 总被引:1,自引:0,他引:1
标题配合物M=1892.01,单斜晶系,空间群P21/c, a=1.2975(3) nm, b=2.6591(9) nm, c=1.2118(3) nm, β=96.95(1)°, Z=2, Dc=1.577 g/cm3, T=293(2)K。最终的偏离因子R=0.0583。该配合物以二聚体形式存在,通过其中的桥联羧基形成了双核分子。该分子中羧基具有桥联双齿、桥联三齿和单齿三种配位模式,Eu-Eu之间的距离为0.4019(1) nm。在77K下测得配合物中Eu(Ⅲ)离子仅有一种格位。 5D0→ 7FJ(J=0~2)跃迁光谱说明Eu(Ⅲ)离子格位具有C2对称性。 相似文献
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用直接法培养了配合物[Co(H2O)6]·(Hnip)2·(H2nip)2·(DMA)2·(H2O)8(DMA=CH3NHCH3)的晶体并用X射线单晶衍射,元素分析和傅里叶变换红外光谱进行了表征。该晶体属于三斜晶系,P-1空间群,晶胞参数为a=0.7012(1)nm, b=1.1378(2) nm, c=1.6612(3) nm, α=84.92(3)º, β=85.19(3)º,γ=85.91(3)º。晶胞体积V=1.3128(5) nm3, Z=1, 理论密度Dc=1.573 g/cm3. 最终R因子[I>2σ(I)]为: R1=0.0279,wR2=0.0765; 所有衍射点的R因子为: R1=0.0327, wR2=0.0806.衍射结果表明,在晶体结构中两个Hnip分子,两个H2nip分子,两个DMA分子和八个水分子通过氢键和π-π堆积作用连接到每个Co配位八面体中心上。对配合物进行了DSC和TG-DTG热分析,根据热分析结果推测得到配合物的热分解机理,并且用Kissinger,Ozawa,积分法和微分法确定了最可能的动力学模型函数。 相似文献
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The title compound was synthesized by reaction of Cu(ClO4)2, picolinic acid and carbamide in C2H5OH/CH3CN solution, and characterized by single-crystal X-ray diffraction. It crystallizes in the orthorhombic system, space group Pbca with a=14.0481(8), b=9.0130(5), c=18.626(1)?, V=2358.3(2)?3, Z=4, Dx=1.771g·cm-3, μ=1.235mm-1 and F(000)=1276. The final R factor is 0.0440 for 1434 observed reflections. The X-ray analysis revealed that the copper(Ⅱ) atom is coordinated by two picolinic ligands in the equatorial plane, while the two oxygen atoms of perchlorate occupy the axial positions of octahedron with lengthened Cu-O distances, resulting in a 4+2 elongated octahedral environment. In the compound, there also exist two protonated carbamide cations for charge balance. CCDC: 195354. 相似文献
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为获得适中乙烯基含量的液体聚丁二烯为目的, 对Co(naph)2-Al2(C2H5)3Cl3-P(OPh)3催化体系进行了较为系统的研究, 考察了该体系的催化剂配比、浓度及供电子试剂对分子量、微观结构和转化率的影响. 实验结果表明, 该体系在一定的条件下可以制备出分子量在700~3500、1,2结构含量在35%~40%且转化率高于55%的液体聚丁二烯. 相似文献
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A Cu(Ⅰ) complex with mix ligands [Cu(HIm)2(PPh3)2](BF4) was synthesized and characterized by elemental analysis, IRspectroscopy and X-ray diffraction crystallography. The crystal belongs to monoclinic system and P21/c space group, with cell parameters, a=1.2836(3)nm, b=1.5089(3)nm, c=2.0661(4)nm, α=90°, β=101.464(4)°,γ=90°, V=3.9219(13)nm3, Z=4 and Dc=1.374mg·m-3. The Cu(Ⅰ) is coordinated by two Patoms from triphenylphosphine and two Natoms from imidazole to form the distorted tetrahedral geometry. 相似文献
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用液相反应-前驱物烧结法制备了Cr2(WO4)3和Cr2(MoO4)3粉体。298~1 073 K的原位粉末X射线衍射数据表明Cr2(WO4)3和Cr2(MoO4)3的晶胞体积随温度的升高而增大, 本征线热膨胀系数分别为(1.274±0.003)×10-6 K-1和(1.612±0.003)×10-6 K-1。用热膨胀仪研究了Cr2(WO4)3和Cr2(MoO4)3在静态空气中298~1 073 K范围内热膨胀行为,即开始表现为正热膨胀,随后在相转变点达到最大值,最后表现为负热膨胀,其负热膨胀系数分别为(-7.033±0.014)×10-6 K-1和(-9.282±0.019)×10-6 K-1。 相似文献
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合成了希土高氯酸盐开环冠醚二缩乙二醇(EO2)晶体,(Ln=Nd, Ho),测定了结构,文内以Nd-L的数据为主要研究对象(方括号内是Ho-L的数据)。晶体属单斜晶系,P21/n空间群,化学式[Ln(EO2)3](ClO4)3·3H2O,晶胞参数为:a=14.124(1)[14.087], b=13.990(1)[14.039], c=15.265(1)[15.014]?; β=95.78(1)[95.64]°; V=3001.1(6)[2955]?3; Mr=815.01[835.70]; Z=4; Dc=1.804[1.865]g/cm3;石墨单色器,μ(MoKα)=2.09[3.07] mm-1,最终偏离因子R=0.055[0.074], RW=0.071[0.109]。研究结果表明晶体具有相同的结构,配位多面体为九配位三帽三棱柱。发现EO2醚链有绕C-C键呈STT分布的规律。弱配体高氯酸根不参加配位。 相似文献