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1.
利用水热法合成了两种过渡金属配合物为模板剂的含水硼酸盐晶体Co(en)3[B4O5(OH)4]Cl·3H2O(1) 和 [Ni(en)3][B5O6(OH)4]2·2H2O (2),并通过元素分析、X射线单晶衍射、红外光谱及热重分析对其进行了表征。化合物1晶体结构的主要特点是在所有组成Co(en)33+, [B4O5(OH)4]2–, Cl– 和 H2O之间通过O–H…O、O–H…Cl、N–H…Cl和N–H…O四种氢键连接形成网状超分子结构。化合物2晶体结构的特点是[B5O6(OH)4]–阴离子通过O–H…O氢键连接形成沿a方向有较大通道的三维超分子骨架,模板剂[Ni(en)3]2+阳离子和结晶水分子填充在通道中。 相似文献
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Kravchenko E. A. Kargin Yu. F. Egorysheva A. V. Buslaev Yu. A. 《Russian Journal of Coordination Chemistry》2001,27(8):542-547
It was earlier found from nuclear quadrupole resonance (NQR) measurements and computer modeling that -Bi2O3, Bi3O4Br and mixed oxides Bi2O3· 2Al2O3, Bi2O3· 2Ga2O3, Bi2O3· 3GeO2, and 2Bi2O3· 3GeO2exhibit local ordered magnetic fields from 30 to 200 G. It thus follows that these compounds are not diamagnets in a conventional sence of the word. With the aim of revealing previously unknown magnetic properties in bismuth(III) oxide-based Main Group element compounds, the mixed bismuth–boron oxides 2Bi2O3· B2O3, 3Bi2O3· 5B2O3, and Bi2O3· 3B2O3were prepared and studied using 209Bi NQR. The quadrupole interactions of the 209Bi nuclei and their electronic environment were studied, the crystallochemical features of the compounds were discussed, and the conformity of the 209Bi results to the X-ray structure data was verified. The preliminary tests in the field of a permanent magnet showed that the resonance intensities increase in external magnetic fields, indicating that a magnetism of unknown nature develops in the titled compounds. It was found reasonable to continue studies of the magnetic properties of these compounds using single-crystal 209Bi NQR in external magnetic fields. 相似文献
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采用熔融硼酸法合成了一种具有层状结构的新型水合稀土多硼酸盐, La[B5O8(OH)(H2O)]NO3•2H2O, 并利用单晶X射线衍射技术确定了它的结构. 它属于单斜晶系, P21/n空间群. 其基本构建单元 (fundamental building block, 简称FBB)是由三个BO4和两个BO3基团所构成的一个双三元环[B5O12]基团. 结构中每一个FBB通过共顶点氧原子与周围四个同样的单元连接成具有九元环窗口的二维[B5O10]层, La3+位于九元环中心附近. [B5O10]层沿着b方向进行堆积, 硝酸根离子和结构中部分结晶水分子位于相邻的[B5O10]层之间. 相似文献
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Lü Gui-Qin 《结构化学》2007,26(3)
Two new borate compounds, C4H10N2·B6O8(OH)2 1 and (NH3CH2CH2NH3)B5O8(OH)2, have been solvothermally synthesized and structurally characterized by single-crystal X-ray diffraction, IR, elemental analysis and thermal analysis. Compound 1 crystallizes in the monoclinic system, space group P21/c, with a = 8.3318(17), b = 6.2118(12), c = 12.479(3) (A), β = 108.96(3)°, V = 610.8(2) (A)3, Mr = 313.02, Z = 2, Dc= 1.702 g/cm3, μ = 0.150 mm-1, F(000) = 320, R = 0.0387and wR = 0.0924. Its layered structure is linked by infinite covalently coordinated neutral sheets with 3,20-membered window system, which are built up from alternative B6O8(OH)2 subunits donated by two piperzazine nitrogen donors. 2 crystallizes in monoclinic, space group Cc, with a =6.7207(13), b = 11.481(2), c = 12.564(3) (A),β = 95.25(3)°, V= 965.4(3) (A)3, Mr= 261.18, Z= 4, Dc=1.797 g/cm3, μ = 0.164 mm-1, F(000) = 536, R = 0.0396 and wR = 0.0752. Its oxoborate structure is generated from the sheets of 3,9-membered boron rings bonded diamine molecules through electrostatic and H-bonding interactions to form a two-dimensional layered network. 相似文献
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Na2[(VO)12O6B18O39(OH)3]·(11H3O)·4H2O的水热合成和晶体结构 总被引:5,自引:0,他引:5
以V2O5, Na2B4O7·0H2O, NaH2PO4·2H2O, 乙二胺和H2O为原料, 按物质的量比0.5∶1∶1∶2.24∶111在180 ℃条件下晶化, 得到棕色晶体Na2[(VO)12O6B18O39(OH)3]·(11H3O)*4H2O. 单晶结构分析结果表明该化合物属单斜晶系, P21/n空间群, 晶胞参数 a=1.389 70(8) nm, b=1.661 59(9) nm, c=1.427 48(8) nm, β=95.691 0(10)°. Z=4, R=0.054 9. 该化合物的结构主要由阴离子簇[(VO)12O6B18O39(OH)3]13-构成. 该阴离子簇由B18O39(OH)3十八元环夹在两个以共边方式交替相连形成的V6O15簇中间, 通过共用氧原子形成三明治式结构新颖的硼-钒-氧阴离子簇, 结构中Na+以离子键方式将阴离子簇相互连接, 形成二维层状结构. 层与层之间通过分子间氢键相互作用. 价态计算结果表明, 结构中n(VⅣ)∶n(VⅤ)=5∶1. 相似文献
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O(3P)+O2H→OH+O2反应机理的密度泛函理论研究 总被引:4,自引:3,他引:1
用密度泛函理论方法研究了O(3P)与O2H反应生成羟基和氧分子的反应机理. 在PW91/6-31+G水平上用梯度解析技术全自由度优化上述反应物、产物和反应路径上的中间体及过渡态几何构型, 并通过频率振动分析加以确认, 计算IRC反应路径及中间体异构化过程, 确定了此反应的可能反应通道. 结果表明: 该反应是多通道多步骤的强放热反应. 首先形成顺式或反式O3H富能中间体, 此过程无能垒; 然后跨过一个能垒分解成产物OH和O2. 通道IM1→TS1比IM2→TS2克服的能垒要大, 反应放热372.822 kJ*mol-1. IM1TS3IM2 可相互转化. 相似文献
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用密度泛函理论方法研究了O(3P)与O2H反应生成羟基和氧分子的反应机理.在PW91/6-31+G*水平上用梯度解析技术全自由度优化上述反应物、产物和反应路径上的中间体及过渡态几何构型,并通过频率振动分析加以确认,计算IRC反应路径及中间体异构化过程,确定了此反应的可能反应通道.结果表明:该反应是多通道多步骤的强放热反应.首先形成顺式或反式O3H富能中间体,此过程无能垒;然后跨过一个能垒分解成产物OH和O2.通道IM1→TS1比IM2→TS2克服的能垒要大,反应放热372.822kJ.mol-1.IM1TS3IM2可相互转化. 相似文献
10.
E. E. Baeva A. V. Virovets E. V. Peresypkina L. B. Serezhkina 《Russian Journal of Inorganic Chemistry》2006,51(2):220-228
The complex Na6[(UO2)3O(OH)3(SeO4)2]2 · 10H2O (I) is synthesized and studied by X-ray diffraction. The compound crystallizes in the orthorhombic crystal system with the unit cell parameters: a = 14.2225(7) Å, b = 18.3601(7) Å, c = 16.5406(6) Å, V = 4319.2(3) Å3, Z = 4, space group Cmcm, R 1 = 0.0406. Compound I is found to be a representative of the crystal-chemical group A3M3M2 3T3 2 (A = UO2+ 2, M3 = O2?, M2 = OH?, T3 = SeO2? 4) of the uranyl complexes; it contains layer uranium-containing groups [(UO2)3O(OH)3(SeO4)2]3?. These layers linked to form a three-dimensional cage through bonds formed by the sodium atoms with the oxygen atoms of the uranyl ions and SeO4 groups that belong to different layers. 相似文献
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The crystals of the title compounds (H3O)(C3H5N2)[Mn(OH)6Mo6O18]·3.5H2O 1 and (H3O)3[Co(OH)6Mo6O18]·7H2O 2 have been prepared and structurally determined by X-ray single-crystal diffraction. Compound 1 crystallizes in monoclinic, space group C2/c with a = 21.5018(9), b = 10.9331(5), c = 11.8667(5)A,β = 95.3570(10)o, V = 2777.5(2)A3, Z = 4, Dc = 2.802 g/cm3, Mr = 1171.80,μ(MoKα) = 3.173 mm-1, F(000) = 223, the final R = 0.0458 and wR = 0.1041 for 2093 observed reflections (I>2σ(I)); Compound 2 crystallizes in monoclinic, space group P21/c with a = 11.4042(12), b = 10.9481(11), c = 11.6722(12)A, β= 99.948(2)o, V = 1435.4(3)A3, Z = 2, Dc = 2.794 g/cm3, Mr = 1207.80,μ(MoKα) = 3.223 mm-1, F(000) = 1160, the final R = 0.0544 and wR = 0.1066 for 1906 observed reflections (I > 2σ(I)). Both compounds 1 and 2 adopt the Anderson structure, in which the anion is of centrosymmetry and formed by six octahedral edge-sharing MoO6 units surrounding the central MO6 (M = Mn or Co) octahedron. 相似文献
12.
(enH2)5[(VO)12O6B18O36(OH)6]·2(H3O)·6H2O的水热合成和晶体结构 总被引:1,自引:0,他引:1
以NH4VO3,H3BO3,乙二胺,MoO3,H2O为原料,按物质的量比2∶20∶9∶3∶222,在180℃条件下晶化,得到黑色棱形晶体(enH2)5[(VO)12O6B18O36(OH)6].2(H3O).6H2O.单晶结构分析结果表明该化合物属三斜晶系,Pī空间群,晶胞参数a=1.336 8(3)nm,b=1.599 8(3)nm,c=1.663 4(3)nm,α=94.040(1)°,β=91.530(1)°,γ=95.830(1)°,V=3.528 1(12)nm3,Z=2,Dc=2.099 g/cm3,μ=1.649 mm-1,F(000)=2 228,15 641个可观察独立衍射点射点(I>2σ(I)),最后结构精修到偏离因子R1=0.047 5,wR2=0.150 4,S=1.039.该化合物的结构主要由阴离子簇[(VO)12O6B18O36(OH)6]12-构成.该阴离子簇由B18O36(OH)6十八元环夹在两个以共边交替相连形成的V6O18簇中间,通过共用氧原子形成三明治式结构新颖的硼-钒-氧离子簇,簇间填充了一些(enH2)2+离子和水分子. 相似文献
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A. V. Anyushin M. N. Sokolov A. V. Virovets V. P. Fedin 《Journal of Structural Chemistry》2013,54(3):638-641
[Pt3S2(P(CH2OH)3)6](PF6)(OH)·H2O (1) is obtained by a reaction of [Pt3S2(P(CH2OH)3)6]Cl2 with NH4PF6. The crystal structure of 1 was determined by a single crystal X-ray diffraction analysis (space group R{ie638-1}c, a = 12.0042(2) Å, c = 52.6879(11) Å, V = 6575.2(2), Z = 6, C18H57F6O20P7Pt3S2, d x = 2.385 g/cm3, T = 150 K, R 1 = 0.044 for 2123 F 0 > 4δ(F) until 2θmax = 63°). The cations contain a {Pt3(μ3-S)2}2+ core with nonbonding Pt…Pt distances of 3.1536(6) Å. The Pt atoms are in a square planar environment; the Pt-S and Pt-P bond lengths are 2.3586(16) Å and 2.260(2) Å respectively. 相似文献
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用H3BO3, NH4VO3, Cu(CH3COO)2·H2O和乙二胺在水热条件下合成了新颖结构的多钒硼酸盐H3{[Cu(en)2]5-[(VO)12O6B18O42]}[B(OH)3]2·16H2O,对其进行了单晶X射线衍射、红外光谱、拉曼光谱、紫外-可见漫反射光谱、荧光光谱、顺磁共振谱和热重分析表征.在该化合物的结构中,环状的B18O42通过18个B-(μ3-O)-V键被两个V6O18簇夹在中间,簇阴离子[(VO)12O6B18O42]13-分别通过4个[Cu(en)2]2+与邻近的簇阴离子靠静电相互作用连接成无限二维网状结构,其空洞尺寸为0.619~1.817 nm. 相似文献
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Two pure zinc borates with microporous structure 3ZnO·3B2O3·3.5H2O and 6ZnO·5B2O3·3H2O have been synthesized and characterized by XRD, FT-IR, TG techniques and chemical analysis. The molar enthalpies of solution of 3ZnO·3B2O3·3.5H2O(s) and 6ZnO·5B2O3·3H2O(s) in 1 mol · dm−3 HCl(aq) were measured by microcalorimeter at T = 298.15 K, respectively. The molar enthalpies of solution of ZnO(s) in the mixture solvent of 2.00 cm3 of 1 mol · dm−3 HCl(aq) in which 5.30 mg of H3BO3 were added were also measured. With the incorporation of the previously determined enthalpy of solution of H3BO3(s) in 1 mol · dm−3 HCl(aq), together with the use of the standard molar enthalpies of formation for ZnO(s), H3BO3(s), and H2O(l), the standard molar enthalpies of formation of −(6115.3 ± 5.0) kJ · mol−1 for 3ZnO·3B2O3·3.5H2O and −(9606.6 ± 8.5) kJ · mol−1 for 6ZnO·5B2O3·3H2O at T = 298.15 K were obtained on the basis of the appropriate thermochemical cycles. 相似文献
19.
Maxim N. Sokolov Elena V. Chubarova Alexandr V. Virovets Rosa Llusar Vladimir P. Fedin 《Journal of Cluster Science》2003,14(3):227-235
Cuboidal cluster aqua complex [Mo3(PdCl)S4(H2O)9]3+ in 4M HCl causes isomerization of (HO)2P(O)(H), (HO)P(O)(H)2, PhP(O)(OH)(H), and Ph2P(O)(H) into hydroxo tautomers P(OH)3, HP(OH)2, PhP(OH)2, and Ph2P(OH) which are stabilized by P coordination to the Pd atom in the cluster. The reactions were followed by 31P NMR and UV/Vis spectroscopy. Hypophosphorous acid H2P(O)(OH) in the presence of the cluster is rapidly oxidized into phosphorous acid; the reaction can be made catalytic. Coordination of PPh3 also takes place, giving [Mo3(Pd(PPh3))S4(H2O)5Cl4]0.5CH3OH3H2O, whose crystal structure was determined. 相似文献
20.
Gorobinskii L. V. Chernyavskii A. S. Solntsev K. A. Kuznetsov N. T. 《Russian Journal of Coordination Chemistry》2001,27(3):147-149
Reactions of iodination of monosubstituted derivatives of B12H11X2–anion (X = OC(O)CH3, OH, SCN) were studied. The reactions were shown to proceed smoothly to give B12H10(OC(O)CH3)I2–((carboxy)(iodo)[decahydro[I
h1551-20-closo]dodecaborate(2–)] anion), B12H10(OH)I2–((hydroxo)(iodo)[decahydro[I
h1551-20-closo]dodecaborate(2–)] anion), and B12H10(SCN)I2–((thiocyanato)(iodo)[decahydro[I
h1551-20-closo]dodecaborate(2–)] anion) in high yields, irrespective of the solvent used (benzene, H2O–ROH, where R = C2H5, CH2CH2CH3).1 相似文献