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1.
分别以3-(2-吡啶基)-4-苯基-5-(2-噻吩基)-1,2,4-三氮唑(L1)和3-(2-吡啶基)-4-(4-氯苯基)-5-(2-噻吩基)-1,2,4-三氮唑(L2)作为配体,合成了2个新的单核铜配合物:trans-[Cu (L12(MeOH)2](ClO421)和trans-[Cu (L22(ClO42]·2MeCN (2),并对其进行了红外、元素分析、单晶结构和粉末X射线衍射表征。2个配合物都属于单斜晶系,P21/c空间群。单晶结构分析表明,配合物12中的铜离子均处于一个扭曲的八面体配位环境[CuN4O2],其中1的轴向由2个甲醇分子配位,而2的轴向由2个高氯酸根配位。处于赤道面的配体的吡啶N原子和三氮唑的一个N原子采用螯合双齿模式参与配位,而噻吩不配位。配合物2含2个乙腈客体分子,乙腈与三氮唑环之间存在ππ堆积作用。配合物12中存在O-H…O、C-H…O、C-H…N氢键和C-H…π相互作用,从而连接单核配合物形成三维网络。  相似文献   

2.
由螯合双肟配体3,3′-二甲氧基-2,2′-[(1,3-亚丙基)二氧双(氮次甲基)]二酚(H2L)与四水合苦味酸铜作用,合成了一种新的四核铜(Ⅱ)配合物 [Cu4L2(pic)4(H2O)2]·2CH3COCH3·2H2O(pic-=苦味酸根)。用X-射线单晶衍射仪测定了该配合物的晶体结构:配合物属单斜晶系,P21/c空间群,由4个Cu离子,2个四齿的L2-单元,4个配位的苦味酸根(pic-),2个配位的水分子,2个结晶的丙酮分子和2个结晶的水分子组成。Cu离子的配位数为6,都具有稍微扭曲的八面体结构。且配合物分子通过分子间O-H…O氢键作用形成了1个二维超分子结构。  相似文献   

3.
以醋酸铜、间三氟甲基苯甲酸(m-TFBA)和邻菲咯啉(phen)为原料在甲醇水介质中通过水热反应,合成了一个新的单核 铜?髤配合物[Cu(m-TFBA)(phen)(H2O)2]·(m-TFBA),用元素分析、红外光谱和热重分析对配合物进行了表征。X-射线单晶衍射表明,配合物属三斜晶系,空间群P1,晶胞参数:a=1.001 61(10) nm,b=1.150 69(12) nm,c=1.286 49(12) nm,α=82.217(2)°,β=84.767(2)°,γ=66.371(2)°,V=1.344 8(2) nm3,Z=2,Dc=1.625 g·cm-3,R1[I>2σ(I)]=0.042 1,wR2[I>2σ(I)]=0.095 8。铜(Ⅱ)分别与来自邻菲咯啉的2个氮原子、间三氟甲基苯甲酸的1个氧原子和2个水分子中的2个氧原子配位,形成变形的四方锥结构。配合物通过强的O-H…O氢键作用形成了二聚体结构,该二聚体又通过分子间弱的C-H…O氢键作用形成了一维链状结构。配合物中配位的间三氟甲基苯甲酸上的三氟甲基基团具有无序结构。对配合物中[Cu(m-TFBA)(phen)(H2O)2]+进行了量子化学从头计算,探讨了配合物的稳定性、分子轨道能量以及一些前沿分子轨道的组成特征。  相似文献   

4.
丁玉洁  王扬 《无机化学学报》2011,27(7):1411-1416
通过双肟配体H4L(H4L=6,6′-二羟基-2,2′-[1,2-亚乙基二氧双(氮次甲基)]二酚)与水合乙酸铜反应,合成了一个新的铜配合物{[Cu(HL)(EtOH)]2Cu},并进行了元素分析、红外光谱和X-射线单晶衍射测定。结果表明,该配合物为三核结构,由3个Cu离子、2个配位的(HL)3-单元、2个配位的乙醇分子组成。且配合物通过分子间C-H…O氢键形成了一个二维超分子结构。  相似文献   

5.
分别以3-(2-吡啶基)-4-(4-甲基苯基)-5-(2-喹啉基)-1,2,4-三氮唑(L1)和3-(2-吡啶基)-4-(4-氟苯基)-5-(2-喹啉基)-1,2,4-三氮唑(L2)作为配体,合成了2个新的单核铜配合物:trans-[Cu(L12(NO3)(H2O)]NO3·H2O(1)和trans-[Cu(L22(NO3)(H2O)]NO3·H2O(2),对其进行了红外、元素分析和单晶结构表征。2个配合物都属于三斜晶系,P1空间群。单晶结构表明,配合物12中的铜离子均处于一个扭曲的八面体配位环境[CuN4O2],轴向上各有一个水分子和一个硝酸根配位。配体的吡啶氮原子和三氮唑的一个氮原子参与配位,而喹啉的氮原子不配位。配合物晶体中存在O-H…O、C-H…O、C-H…N氢键和C-H…π相互作用,从而连接单核配合物形成三维网络。  相似文献   

6.
以醋酸铜、邻氯苯甲酸(o-CBA)和2,2′-联吡啶(2,2′-bipy)为原料在甲醇水介质中通过水热反应,合成了1个新的五配位的双核铜(Ⅱ)配合物[Cu(o-CBA)2(2,2′-bipy)]2,用元素分析、红外光谱和热重分析对配合物进行了表征。X-射线单晶衍射表明,配合物属正交晶系,空间群Pbca,晶胞参数:a=2.046 0(4) nm,b=1.006 5(2) nm,c=2.160 1(4) nm,V=4.448 3(15) nm3,Z=4,Dc=1.585 g·cm-3,R1(I>2σ(I))=0.038 6,wR2(I>2σ(I))=0.080 2。配合物中2个铜(Ⅱ)离子通过2个桥连邻氯苯甲酸配体形成了1个双核结构,Cu(1)… Cu(1A)距离为0.343 27(8) nm。配合物中每个铜(Ⅱ)离子均分别与来自1个2,2′-bipy的2个氮原子和3个邻氯苯甲酸根的3个氧原子配位,形成变形的四方锥结构。该配合物通过分子间弱的C-H…O氢键和C-H…π作用形成了一维链状结构。对配合物中 [Cu(o-CBA)2(2,2′-bipy)]结构单元进行了量子化学计算。  相似文献   

7.
芳基与烷基亚砜钯(II)配合物π反馈效应的DFT研究   总被引:1,自引:0,他引:1  
应用DFT方法对二苯基亚砜(DPSO)和二己基亚砜(DHSO)的钯(II)配合物进行了理论计算。结果表明中心金属钯与亚砜之间存在d*反馈键,而且二苯基亚砜钯(II)配合物中的π反馈键比二己基亚砜钯(II)配合物强,即亚砜的取代基对其钯(II)配合物的π反馈键有显著的影响。以BHandH/6-31+G**(Pd,3-21G*)//BHandH/6-31G*(Pd,3-21G*)方法对相应的亚砜钯(II)配合物进行单点计算时,配合物trans-PdCl2(DPSO)2 的π反馈键轨道能为-10.695 eV,而trans-PdCl2(DHSO)2的π反馈键轨道能量为-10.320 eV。利用电子给体NH3或电子受体CO配位体置换亚砜钯(II)配合物里的一个亚砜配体后,Pd(II)-DHSO配合物的Pd-S配位键长的变化明显小于Pd(II)-DPSO配合物的Pd-S配位键长变化值,进一步说明在Pd-DPSO配合物中的π反馈效应强于相应的Pd-DHSO配合物。  相似文献   

8.
以3-吡啶醛和(1R,2R)-环己二胺进行缩合得到Schiff碱配体L1,然后,用配体L1和AgNO3进行配位反应,得到配合物[Ag(L1)(NO3)]n1),并用元素分析、FT-IR、X-射线单晶衍射、热重分析、粉末衍射对其进行了表征。晶体结构表明:配合物1属于单斜晶系,C2空间群,Ag(Ⅰ)的配位环境均为扭曲四面体,分别和硝酸根的氧原子,配体中的2个吡啶氮原子以及1个亚胺氮原子配位,配体L1有2种配位模式,其中,1个配体用两臂的2个吡啶氮原子分别和2个Ag(Ⅰ)离子配位,另外1个配体用两臂的2个吡啶氮原子分别和2个Ag(Ⅰ)离子配位,同时2个亚胺氮原子也分别和2个Ag(Ⅰ)离子配位,这样配合物形成3D孔状结构。同时研究了配合物的固体荧光性质。  相似文献   

9.
高恩君  李浩洋  刘祁涛 《化学学报》2005,63(13):1225-1230
合成了配合物[Pd(L-tyr)2]•0.5H2O单晶(L-tyr为酪氨酸根). 配合物属于单斜晶系, P2(1)空间群. L-tyr的羧基氧原子和氨基氮原子与Pd(II)离子配位, 形成两个五元螯合环的平面结构. 配合物分子之间存在配位螯合环-配位螯合环的弱相互作用、苯酚环-苯酚环之间的π-π堆积作用以及水分子与配体之间的氢键作用. 水溶液中配合物的累积稳定常数为1017数量级, 表明配体与离子形成较强的配位共价键. 配合物与鱼精DNA作用的紫外光谱、CD光谱和荧光光谱表明, 两者之间有较强的相互作用, 并以插入作用方式为主.  相似文献   

10.
高恩君  程卯生  王克华  孙亚光 《化学学报》2006,64(21):2169-2172
合成了配合物[Co(qina)2(H2O)2]•2DMSO单晶(qina为喹哪啶酸). 配合物属于单斜晶系, P2(1)/n空间群, 其分子结构为规则的八面体构型, qina以氮原子和羧酸根氧原子与Co2+离子配位, 两个水分子为轴向配位. 配合物之间富有配位水分子分别与DMSO的氧原子、qina中未与Co(II)配位的氧之间氢键作用. 配合物与鱼精DNA作用的紫外光谱和荧光光谱表明, 两者之间有一定的相互作用, 并可能以局部插入方式为主.  相似文献   

11.
Solvent extraction studies have been made on some metals: In/III/-Tl/III/ and Hg/II/-Cd/II/-Co/II/, from ammonium thiocyanate solutions by dialkyl sulphoxides. Separation of these metals from one another can be achieved by suitable choice of the extracted conditions. The nature of the extractable metal species has been elucidated.  相似文献   

12.
Chlorobis/-diketonato/ oxotechnetium/V/ complexes [TcOCl/-dik/2, -diketone=acetylacetone, benzoylacetone and dibenzoylmethane] were newly synthesized using macroamount of99Tc. These complexes were further separated into geometrical isomers. Furthermore, an improvement of the yields for the syntheses of tris/-dike-tonato/technetium/III/ complexes [Tc/-dik/3, -diketone=acetylacetone, benzoylacetone and 2-thenoyltrifluoroacetone] was examined using Tc/III/-thiourea complexes as a starting material.  相似文献   

13.
The crystal structure of trisodium monophosphate hemihydrate was determined. The space group is C2c and a unit cell contains eight formula units. The unit cell dimensions of Na3PO4 · 12H2O are a = 9.631(3), b = 5.416(2), c = 16.938(8) Å, β = 102.60(5)°. The final R value is 0.027 for a set of 1430 independent reflections. This atomic arrangement is mainly a three-dimensional network of distorted NaO6 octahedra. The hydrogen bonding scheme is given.  相似文献   

14.
Summary Single reverse water-gas shift (RWGS) and dehydrogenation of propane with CO2(DH-CO2) reactions in the presence and absence of the CrOx/SiO2 catalyst have been studied between 673 and 873 K. It was found that the CrOx/SiO2 catalyst is active both in the dehydrogenation of propane and in the RWGS reactions. The obtained results suggest that the dehydrogenation of propane to propene in the presence of CO2on CrOx/SiO2can be facilitated by the RWGS reaction.</o:p>  相似文献   

15.
Summary CexTi1-xO2 and H3PW12O40/CexTi1-xO2 catalysts were prepared using a sol-gel method, and applied to the direct synthesis of dimethyl carbonate from methanol and carbon dioxide. H3PW12O40/CexTi1-xO2 showed a better catalytic performance than the corresponding CexTi1-xO2, due to the bifunctional catalysis of Br?nsted acid sites (provided by H3PW12O40) and base sites (provided by CexTi1-xO2). H3PW12O40/Ce0.1Ti0.9O2 showed the highest catalytic performance among the H3PW12O40/CexTi1-xO2 catalysts.  相似文献   

16.
Oxygen defect K2NiF4-type oxides La2?xSrxCuO4?x2 have been synthesized for a wide composition range: 0 ≤ x ≤ 1.34. From the X-ray and electron diffraction study three domains have been characterized: orthorhombic compounds with La2CuO4 structure for 0 ≤ x < 0.10, tetragonal oxides similar to LaSrCuO4 for 0.10 ≤ x < 1 and several superstructures derived from the tetragonal cell (a ? n.aLaSrCuO4 with n = 3, 4, 4.5, 5, 6) for 1 ≤ x ≤ 1.34. The compounds corresponding to 0 < x < 1 differ from the other oxides in that they are characterized by the presence of copper with two oxidation states: + 2 and + 3. A model structure for La0.8Sr1.2CuλO3.4, in which copper has only the + 2 oxidation state, and for which the actual cell is tegragonal—a = 18.804 Å and c = 12.94 Å—has been established. The particular structural evolution of these compounds is discussed in terms of a competition between the capability of Cu(II) to be oxidized to Cu(III) and the ordering of oxygen vacancies.  相似文献   

17.
Summary A strong promoting effect of the presence of C3H8or C3H6was determined for the combustion of CH4in excess oxygen, over pre-sulfated 1%Pt/g-Al2O3and pre-sulfated 1%Pt-2%Sn/g-Al2O3catalysts.</o:p>  相似文献   

18.
LixNi0.8-yCo0.2ZnyOp的合成及电化学性能研究   总被引:1,自引:0,他引:1       下载免费PDF全文
A series of single-phase LixNi0.8-yCo0.2ZnyOp(0.96 ≤x≤ 1.10, 0 ≤y≤ 0.05, 2 ≤p≤ 2(1+y) ) (different in the y values) were synthesized by a two-step solid state reaction method, in which LiOH·H2O, Zn-doped spherical Ni(OH)2 and Co2O3 were used as the precursors. The ICP-AES analyses proved that the Zn-doped compounds synthesized had the nonstoichiometric form. The results of the XRD, SEM identified that the uniform particles of the as-prepared materials having a good layered structure were fine, narrowly distributed and well crystallized. The electrochemical performance test was carried out and the results showed that the as-prepared Zn-doped materials had not only a high capacity, but also a better cycling stability characterization than the un-doped one. The Li1.06Ni0.75Co0.22Zn0.03O2.03 material has an initial reversible capacity as high as 160.5mAh·g-1; and a first discharge efficiency 89.2%, and exhibits satisfactory cyclic stability with 90% retainable capacity after 50 cycles.  相似文献   

19.
HeI-excited valence-band ultraviolet photoelectron spectra and MgKα-excited Ti-2p X-ray photoelectron spectra are reported for the spinel materials LiTi2O4 and Li43Ti53O4. The presence of a Fermi edge in the ultraviolet photoelectron spectrum of LiTi2O4 confirms the metallic nature of this material, although the measured density of states at the Fermi energy is much lower than that expected from an independent-electron interpretation of the magnetic susceptibility. This difference is attributed to a strong interaction of the conduction electrons with the lattice vibrations. The localization of conduction electrons that occurs in the final state in the Ti-2p X-ray photoelectron spectrum of LiTi2O4 is attributed to a Coulomb interaction with a core hole.  相似文献   

20.
采用高温固相法制备了4种高纯度晶相组成的LixZryOz三元化合物,研究了焙烧温度、时间、反应物的种类和初始反应物物质的量比对产物组成的影响,进一步用XRD、SEM及BET分析方法对产物的晶相结构、表面形貌及比表面积进行了表征.实验结果表明,Li2CO3与ZrO2在适当条件下可以合成得到单斜相Li3ZrO3;以LiOH替代Li2CO3,在适当条件下可以分别合成得到四方相Li2ZrO3和三斜/单斜相Li6Zr2O7;进一步以Zr(NO3)4·5H2O代替Zr02,可将单斜相Li6Zr2O7的制备时间由96 h缩短至24 h.SEM照片显示产物硬团聚明显,粒径分布在1~10μm间,BET分析表明样品比表面积处于1.0~9.0 m2·g-1间分布,反应过程中锂的过量以及长时间高温焙烧是引起产物粒径长大和产生硬团聚的主要原因.  相似文献   

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