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具有64个价电子的含μ3-S的平面型四核钴簇合物是偏离通常的电子计数规则。为探索其簇骼化学键特性。我们采用量子化学的CNDO/2-LMO方法计算其电子结构。结果表明,μ3-S分别与三个钴原子形成三个双中心键,近似平面型的四个钴原子的P轨道形成两个P-π共轭分子轨道,64个价电子均处于成键轨道上。 相似文献
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标题化合物(Ⅰ)经由Mo_4S_4(μ-dtp)_4(Ⅱ)[dtp=S_2P(OEt)_2]和Ni(OAc)_2反应而得。(Ⅰ)晶体属单斜晶系,空间群P2/c,a=13.176(4),b=11.699(3),c=18.526(4)(?),β=116.11(3)°,V=2564(3)(?)~3,Z=2,D_c=1.776g·cm~(-3)。晶体结构由直接法解出,最终偏离因子R=0.085。本文结果表明,可由已知的四核钼簇合物经过配体置换反应,合成得到其簇骼中心[Mo_4S_4]保持不变并具有-OAc作为桥式配体和-dtp作为端基配体的混合配体类立方烷[Mo_4S_4]簇合物。 相似文献
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合成了一个五核簇合物[MoS4CU4(dppm)4](NCS)2·4(CH3)2CHOH,用单晶X-射线衍射方法测得该晶体属于单斜晶系,空间群P21/a,晶胞参数a=2.0536(2),b=1.8095(2),c=3.1951(4)nm,β=100.220(4)°,V=11.6846(23)nm3,Z=4,Dc=1.349g/cm3,μ=10.87cm-1,F(000)=4896,R=0.085,Rw=0.089.其二价簇阳离子是一个MoS4单元被一个十六原子环[-Cu-P-C-P-]4包围在中心的"主客体"结构. 相似文献
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经对一系列夹心簇合物(H_2O)_9Mo_3S_4MS_4Mo_3(H_2O)_9~(8+)(M=Mo,Sn,Cu_2)的量子化学计算和分析,发现该簇合物是通过配体Mo_3S_4~(4+)中的多中心d-pπ轨道与中心原子键合成簇,其成簇机理与经典的以有机共轭环为配体的夹心配合物十分相似,研究了夹心簇的构型、磁性及电子光谱等性质的分子轨道本质,揭示了多中心d-pπ键的变化与簇合物性质的内在联系。 相似文献
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Pdn(n=2~13)团簇的密度泛函理论研究 总被引:5,自引:0,他引:5
采用密度泛函理论B3LYP方法计算并讨论钯原子团簇Pdn(n=2~13)结构模型.通过对钯原子团簇进行几何构型优化和振动频率计算,找出团簇总能量最低的同分异构体.由于Jahn-Teller效应的存在,团簇的最稳定结构采取对称性较低的几何构型.在钯原子数相同时,往往存在多个能量极为相近的稳定构型.单位原子平均静态极化率呈奇偶变化. 相似文献
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通过Co_2(CO)_8与二气烧流基酸RSPCI_2[R=-CH_3-C_2H_5,-C(CH_3)_3,-(CH_2)_4H_3]反应,得到4个新簇合物.除用元素分析、IR、~1HNMR和MS表征其结构外,还用X光衍射法测定了侯会物CO_4(CO)_8(μ-CO)_2(μ_4-PSR)_2小的单品结构该簇合物用单斜晶系,P21/C空间群.晶胞参数为α=8.445(3),b=8.562(3),c=17.125(6),β=104.26(3)°;V=1200.1A3;Dc=1.9379cm~3μ=3.058mm~(-1);F(000)=688.结构分析表明,四个Co原子形成平面矩形,两个PSR四重桥基分别在四钻平面上下盖帽构成Co_4P_2类人面体骨架,骨架为D_(2h)点群对称性.PSR配体为4e供体,与四个钴原子成键. 相似文献
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SynthesisandStructureof[HOCH_2CH_2N(CH_3)_3]_4[Cu_4OCl_(10)]WuDing-Ming;HuangXiao-Ying;ZhuangHong-Hui(StateKeyLaboratoryofStruct?.. 相似文献
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LI Guo-Qinga XU Gangb ZHENG Fa-Kunb GUO Guo-Congb② a 《结构化学》2008,27(10):1275-1280
The title compounds have been respectively synthesized by solution process and solvothermal reaction, and their crystal structures were determined by X-ray diffraction method. For (CH3CH2CH2CH2NH3)6(BiI6)(I)2I3 1, it crystallizes in tficlinic, space group P1^- with Mr = 2049.76, a = 8.5719(1), b = 11.7461(3), c = 15.700(1)A, V = 1451.4(1)A^3, Z = 1, Dc = 2.345 g/cm^3, F(000) = 924, μ(MoKα) = 8.907 mm^-1, T = 293(2) K, the final R = 0.0655 and wR = 0.0804 for 2399 observed reflections with I 〉 2σ(I). For (NH3CH2CH2NH3)2Bi2I10 2, it crystallizes in monoclinic, space group P21/n with Mr= 1811.20, a = 8.434(4), b = 13.862(6), c = 13.362(6)A, V = 1499.9(12)A^3, Z = 2, Dc = 4.010 g/cm^3, F(000) = 1536,μ(MoKα) = 22.007 mm^-1, T = 293(2) K, the final R = 0.0584 and wR = 0.1451 for 1798 observed reflections with I 〉 2σ(I). The structures of 1 and 2 contain halobismuthate monomer and dimers, respectively. It is noteworthy that the dimers and their organic counters in 2 connect each other by N…I hydrogen bonds to form a layered structure, and the electrostatic interactions and crystal packing forces between layers give rise to the packing of the crystal. The optical absorption spectra of 1 and 2 reveal the appearance of sharp optical gaps of 2.13 and 2.01 eV, respectively. 相似文献
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《结构化学》1990,(3)
<正> The molecular and crystal structure of the complex (μ-HOCH2CH2-S)2 Fe2(CO)4(PPh3)2 synthesized by reaction of ethylene epoxide with (μ-Lis)2Fe2(CO)6, followed by EtOH alcoholysis and PPh3 substitution,was determined by X-ray diffraction technique. The crystals are triclinic,space group P 1,with a= 10. 902(2),b=12. 106 (2),c=16. 123(4) A ,V= 2079. 36A3,α=78. 13(1),β=89. 37(2),γ=87. 93(1)°, Z = 2,Dx=1. 44 g/cm3.μ(MoKa) = 9. 149cm-1, F(000) = 940. The final R and Rw equal to 0. 055 and 0. 068,respectively,for 3598 observed independent reflections. In this molecule two PPh3 ligands are trans to the Fe - Fe bond and axially coordinated to two iron atoms. In addition,two hydroxylethyl groups are attached to bridging sulfur atoms by e-type of bond and thus this molecule is an ee conformer. 相似文献
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《结构化学》1987,(3)
<正> INTRODUCTION. The complexes of some transition metals with plant growth regulators still have growth-regulating activity. For example the copper(Ⅱ) chelates of N-phenyl thalaminic acid derivatives are this type complexes. We have synthesized complex of Cu(Ⅱ) with β-naphthoxyacetic acid which has the action of stimulating plant growth. The crystal structure of Cu_2(β-C_(10)oH_7OCH_2COO)_4(DMF)_2 has been determined. 相似文献
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EPRStudyofaNewCrystaloftheBinuclearCopper(Ⅱ)ClusterCompound-〔Cu_2(α-C_(10)H_7CH_2CO_2)_4-(DMF)_2〕·(DMF)_2·H_2O¥SunQiong-Li;HuangX?.. 相似文献
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(C5H4CH3)3Ho和(C5H4CH3)2Ho(C5H5)与5-苯基四唑(HN4CPh)在THF中反应,得到复合产物[(C5H4CH3)2HoN4CPh]2·[(C5H4CH3)(C5H5)HoN4CPh]2,该晶体属三斜晶系,P1空间群,晶胞参数为a=9.386(3),b=13.071(3),c=16.571(2)A,a=86.90(1),β=74.61(2),γ=77.30(2)°,V=1912.2(8)A3,Z=1,Dc=1.602g/cm3,Mr=922.61,μ=41.92cm-1,F(000)=896,最终偏离因子R=0.041,Rw=0.056.晶体数据显示,在同一个晶胞里有两个组成不同的分子,每一个分子都是具有对称中心的四唑基桥二聚体结构,其桥环单元-HoN3HoN3-是平面型的。每个钬原子分别被两个茂基和3个四唑基氮原子配位,形成1个边桥变形四面体构型。 相似文献