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1.
D. B. Vasil’chenko E. Yu. Filatov I. A. Baidina P. E. Plyusnin S. V. Korenev 《Russian Journal of Coordination Chemistry》2010,36(5):347-352
Three novel complex salts containing the cation trans-[Rh(β-Pic)4Cl2]+ with the anions Cl− (I), ReO4− (II), and ClO4− (III) were obtained and characterized by elemental analysis, X-ray diffraction, NMR spectroscopy, and IR spectroscopy. The complex
trans-[Rh(β-Pic)4Cl2]ReO4 crystallizes from DMF as a solvate in which solvent molecules fill the channels formed by the cations and anions. The thermal
properties of complexes I, II, and II · DMF were examined by DTA. Final and some intermediate products of the thermolysis were isolated and characterized by physicochemical
methods. 相似文献
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用DFT的B3LYP方法在6-31G(d)基组的水平上, 对闭式多面体簇合物(HAlNH)12及其内含式X@(HAlNH)12和外接式X(HAlNH)12 (X=F-, Cl-, Br-, O2-, S2-, Se2-)复合物的结构进行了构型优化和能量计算, 并讨论了几何构型、自然键轨道(NBO)、振动频率、能量参数及NMR数据与结构的关系, 最后得到复合物结构的稳定性信息, 具有Th对称性的X@(HAlNH)12 (X=F-, Cl-, Br-, S2-, Se2-)复合物和具有C3对称性的O2-@(HAlNH)12复合物为内含式的基态结构, 从能量角度分析, 内含式复合物比外接式复合物的结构稳定. 相似文献
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用DFT的B3LYP方法在6-31G(d)基组的水平上, 对闭式多面体簇合物(HAlNH)12及其内含式X@(HAlNH)12和外接式X(HAlNH)12 (X=F-, Cl-, Br-, O2-, S2-, Se2-)复合物的结构进行了构型优化和能量计算, 并讨论了几何构型、自然键轨道(NBO)、振动频率、能量参数及NMR数据与结构的关系, 最后得到复合物结构的稳定性信息, 具有Th对称性的X@(HAlNH)12 (X=F-, Cl-, Br-, S2-, Se2-)复合物和具有C3对称性的O2-@(HAlNH)12复合物为内含式的基态结构, 从能量角度分析, 内含式复合物比外接式复合物的结构稳定. 相似文献
4.
D. B. Vasilchenko I. A. Baidina E. Yu. Filatov S. V. Korenev 《Journal of Structural Chemistry》2009,50(2):335-342
[RhPy4Cl2]Cl·4H2O (I), [RhPy4Cl2]ReO4 (II), [RhPy4Cl2]ClO4 (III), and [RhPy4Cl2]ReO4·2H2O complex salts were synthesized. The crystal structure of compounds II (P4/ncc, a = 25.5655(3) ?, c = 14.3521(4) ?), III (P21/n, a = 13.5308(3) ?, b = 15.1044(5) ?, c = 23.3457(8) ?, β = 93.327°), and dyhydrate of II (Pbcm, a = 10.6199(9) ?, b = 10.4964(9) ?, c = 22.9834(16)?) was determined by X-ray diffraction analysis. The thermal transformations of the complexes were studied by
differential thermal analysis. The substances were characterized by IR spectroscopy, XRPA, and element analysis
Original Russian Text Copyright ? 2009 by D. B. Vasilchenko, I. A. Baidina, E. Yu. Filatov, and S. V. Korenev
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Translated from Zhurnal Strukturnoi Khimii, Vol. 50, No. 2, pp. 349–356, March–April, 2009. 相似文献
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Oxo/hydoxo zirconium(IV) complex of the general formula [Zr6(μ3-O)4(μ3-OH)4(OOCCH2tBu)9(μ2-OH)3]2 has been isolated, when Zr(OiPr)4 reacted with a 2-fold excess of 3,3-dimethylbutyric acid. Single crystal X-ray diffraction data, collected at 103 and 153 K, showed that the studied compound crystallizes in hexagonal system (P63/m (no. 176)). Structure consists of dimers composed of [Zr6(μ3-O)4(μ3-OH)4(OOCCH2tBu)9] sub-units, linked by six μ2-OH bridges. Infrared spectroscopic studies proved the presence of hydroxo groups in the structure of studied clusters and formation of different types of oxo/hydroxo bridges. The application of variable temperature infrared spectroscopy and differential scanning calorimetry revealed that the structure of this complex undergoes the phase transitions at 143–183 and 203–293 K. Comparison of spectral and crystallographic data suggests that these phase transitions might be related to changes in the strength of Zr–O bonds of μ2-OH bridges linking complex sub-units, and change in symmetry of the crystal lattice (from hexagonal to trigonal). Analysis of thermogravimetric data showed that decomposition of [Zr6(μ3-O)4(μ3-OH)4(OOCCH2tBu)9(μ2-OH)3]2 proceeds with complete conversion to ZrO2 (monoclinic form) between 603 and 803 K. 相似文献
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IR and single-crystal X-ray diffraction study are carried out for compound, C36H112Cl9Fe3N18O8P6(I). It crystallizes in the orthorhombic space group P212121 with a = 14.2992(3), b = 21.4351(4), c = 25.5407(5) ?, V = 7828.3(3) ?3, ρcalcd = 1.553 g/cm3, Z = 4. The FeCl fragment is coordinated with chlorine atom of two water molecules and three HMPA molecules to form a cation,
with a distorted octahedral coordinate geometry. In the crystal I, the cation is linked with HMPA by the O-H…O hydrogen bond.
The chiral crystal is formed through self-assembly even from achiral molecules. 相似文献
9.
Lithium and silicon have the capability to form hypervalent structures, such as Li3– and SiH5–, which is contrasted by the absence of this capability in hydrogen and carbon, as exemplified by H3– and CH5– which, although isoelectronic to the former two species, have a distortive, bond-localizing propensity. This well-known fact
is nicely confirmed in our DFT study at BP86/TZ2P. We furthermore show that the hypervalence of Li and Si neither originates
from the availability of low-energy 2p and 3d AOs, respectively, nor from differences in the bonding pattern of the valence molecular orbitals; there is, in all cases,
a 3-center-4-electron bond in the axial X–A–X unit. Instead, we find that the discriminating factor is the smaller effective
size of C compared to the larger Si atom, and the resulting lack of space around the former. Interestingly, a similar steric
mechanism is responsible for the difference in bonding capabilities between H and the effectively larger Li atom. This is
so, despite the fact that the substituents in the corresponding symmetric and linear dicoordinate H3– and Li3– are on opposite sides of the central atom.
Electronic supplementary material The online version of this article (doi:) contains supplementary material, which is available to authorized users.
相似文献
F. Matthias BickelhauptEmail: |
10.
Marzena Sokalska Ma?gorzata Prussakowska Marcin Hoffmann B?a?ej Gierczyk Rafa? Frański 《Journal of the American Society for Mass Spectrometry》2010,21(10):1789-1794
The following ions [UO2(NO3)3]−, [UO2(ClO4)3]−, [UO2(CH3COO)3]− were generated from respective salts (UO2(NO3)2, UO2(ClO4)3, UO2(CH3COO)2) by laser desorption/ionization (LDI). Collision induced dissociation of the ions has led, among others, to the
formation of UO4
− ion (m/z 302). The undertaken quantum mechanical calculations showed this ion is most likely to possess square planar geometry as
suggested by MP2 results or strongly deformed geometry in between tetrahedral and square planar as indicated by DFT results.
Interestingly, geometrical parameters and analysis of electron density suggest it is an UVI compound, in which oxygen atoms bear unpaired electron and negative charge. 相似文献
11.
Nanthawat Wannarit Viwat Hahnvajanawong Chaveng Pakawatchai Sujittra Youngme 《Transition Metal Chemistry》2012,37(1):79-84
Two multiple-layer heterometallic MnII–AgI coordination polymers, {MnII(ampyz)(H2O)[Ag2I(CN)3][AgI(CN)2]·ampyz}
n
(1) and {[MnII(benzim)2[AgI(CN)2]2][(benzim)AgI(CN)]·H2O}
n
(2) where ampyz = 2-aminopyrazine and benzim = benzimidazole, have been prepared and structurally characterized. Compound 1 reveals a multiple-layer two-dimensional network with strong hexanuclear argentophilic interactions leading to an infinite
three-dimensional framework. Compound 2 has an unprecedented double-layer two-dimensional squared grid-type network with (4,4) topology through AgI···AgI and π–π interactions between two adjacent squared layers. These double-layer networks of 2 are linked to others by π–π interactions, leading to a three-dimensional framework. 相似文献
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I. V. Medrish A. V. Virovets E. V. Peresypkina L. B. Serezhkina 《Russian Journal of Inorganic Chemistry》2008,53(7):1034-1039
Single crystals of Cs4[(UO2)2(C2O4)(SO4)2(NCS)2] · 4H2O (I) and (NH4)4[(UO2)2(C2O4)(SO4)2(NCS)2] · 6H2O (II) have been synthesized and studied by X-ray diffraction. The crystals of both compounds are orthorhombic with the space group
Pbam, Z = 2, and unit cell parameters a = 12.0177(3) ?, b = 18.6182(5) ?, c = 6.7573(10) ?, R = 0.0376 (I); a = 11.6539(9) ?, b = 18.3791(13) ?, c = 6.7216(5) ?, R = 0.0179 (II). The main structural units of crystals I and II are [(UO2)2(C2O4)(SO4)2(NCS)2]4− chains belonging to the crystal-chemical group A2K02B22M21 (A = UO22+, K02 = C2O42−, B2 = SO42−, M1 = NCS−) of the uranyl complexes. The uranium-containing chains are joined into a three-dimensional framework due to a system of
electrostatic interactions with the cesium or ammonium ions in the structure of I. In the structure of II, this framework is additionally stabilized by hydrogen bonds involving the outer-sphere water molecules and ammonium ions.
Original Russian Text ? I.V. Medrish, A.V. Virovets, E.V. Peresypkina, L.B. Serezhkina, 2008, published in Zhurnal Neorganicheskoi
Khimii, 2008, Vol. 53, No. 7, pp. 1115–1120. 相似文献
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Self-assembly between Pt(phen)(edt) (phen=phenanthroline, edt=1,2-ethanedithiolate) and [Cu(PPh3)2(MeCN)2](ClO4) (PPh3=triphenylphosphine) gave rise to formation of heterohexanuclear complex [Pt4Cu2(edt)4(PPh3)6](ClO4)2(4H2O) (1). The complex was characterized by elemental analyses, ES-MS, UV-Vis, IR, 31P NMR spectroscopy and X-ray crystallography. The molecule consists of two [Pt2Cu(edt)2(PPh3)3] units which has a centrosymmmetric inversion to give a cyclic heterohexanuclear skeleton. The PtⅡ and CuⅠ center adopt square-planar and trigonal coordination modes, respectively. The compound shows intense emission at 632 nm in the solid state and at 678 nm in frozen dichloromethane glass at 77 K. 相似文献
15.
A new polymer azido-bridged copper(II) complex [Cu4(En)2(μ1,1-N3)4(μ1,1,1-N3)2(μ1,3-N3)2]
n
(I) (En = ethylenediamine) has been synthesized and crystallography characterized. Complex I shows one-dimensional coordination polymeric structure based on a tetranuclear cluster unit [Cu4(En)2(μ1,1-N3)4(μ1,1,1-N3)2(μ1,3-N3)2], in which the azido ions display three different bridging modes. 相似文献
16.
配合物Fe(pda)2(H2O)4和[FeCo(pda)4(H2O)4]n的合成与晶体结构 总被引:1,自引:0,他引:1
采用水热法合成了2个3-(3-吡啶基)丙烯酸的配合物:Fe(pda)2(H2O)4(1)和[FeCo(pda)4(H2O)4]n(2)(pda=3-(3-吡啶基)丙烯酸),用红外光谱、元素分析、热重-差热以及X-射线衍射单晶结构分析进行了表征.2个配合物都属于单斜晶系,配合物1的空间群为P21/n,配合物2的为P21/c.配合物1是一个pda配体中仅吡啶基氮原子参与配位、而羧基上的氧原子未参与配位的单核结构,通过大量的氢键作用形成三维超分子体系.2是pda配体桥联Fe和Co的异核二维层状配位聚合物;配体吡啶基上的氮原子和羧基上的氧原子都参与了配位,其中羧基采用单齿配位模式. 相似文献
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A coordination polymer, {[Cu4(nip)4(4,4′-bipy)4(DMF)4]·CH3OH}n, have been synthesized by the layer method using 5-nitroisophthalic acid (H2nip), Cu(CH3COOH)2 and 4,4′-bipyridine(4,4′-bipy) with three solutions in a marrow tube and structurally characterized by X-ray single-crystal structure analysis. The results indicated that the nip ligand has a μ2 mono-atomic bridging-monodentate coordination mode and the structure is a two-dimensional network. CCDC: 623420. 相似文献
20.
V. V. Sharutin V. S. Senchurin O. A. Fastovets A. P. Pakusina O. K. Sharutina 《Russian Journal of Coordination Chemistry》2008,34(5):367-373
The reactions of tetraphenylantimony with hexachloroplatinic and chloroauric acids in benzene afford bis(tetraphenylantimony)
hexachloroplatinate (I) and tetraphenylantimony tetrachloroaurate (II), respectively. Compound II is also synthesized from tetraphenylantimony chloride and chloroauric acid in acetone. Bis(tetraphenylantimony) hexachlorostannate
(III) is synthesized from tin dichloride and tetraphenylantimony chloride in acetone or from tin tetrachloride and tetraphenylantimony
chloride in benzene. The crystal structures of compounds I–III are determined by X-ray diffraction analysis. The antimony atoms in the [Ph4Sb]+ cations have a distorted tetrahedral coordination (CSbC bond angles range from 105.7(1)° to 118.5(1)° (I), from 106.2(3)° to 114.4(3)° (II), and from 106.0(1)° to 117.1(1)° (III)). The Sb-C bond lengths vary in intervals of 2.094(2)–2.098(2), 2.087(7)–2.111(7), and 2.093–2.100(3) ?, respectively. The
coordination of the Pt and Sn atoms in complexes I and III is close to an ideal octahedral coordination with ClPtCl and ClSnCl bond angles of 88.68(2)°–91.32(3)° and 88.84(3)°–91.16(3)°,
respectively. The square coordination of the Au atom in complex II is slightly distorted: the Au-Cl bond lengths are 2.266(2)–2.277(2) ?, the ClAuCl bond angles are equal to 89.7(1)°–90.5(1)°,
the root-mean-square deviation of the atoms from the coordination plane being 0.004 ?.
Original Russian Text ? V.V. Sharutin, V.S. Senchurin, O.A. Fastovets, A.P. Pakusina, O.K. Sharutina, 2008, published in Koordinatsionnaya
Khimiya, 2008, Vol. 34, No. 5, pp. 373–379. 相似文献