Branched polymers in a wedge geometry in three dimensions

We investigate the statistical and dimensional properties of uniform star polymers attached by the branching vertex of degreef in a wedge geometry in three dimensions and described by the wedge angles and. We show that the growth constant is equal to ^f , where is the self-avoiding walk limit. Thef and (, ) dependences of the corresponding critical exponent _f (, ) are studied using Monte Carlo techniques. In the casef=1, our results are compared with existing predictions obtained from series expansion and renormalization group methods. We have also estimated the amplitudes for the mean square radius of gyration and the mean square end-to-end branch length. Our results for the ratio of the mean square radius of gyration of anf-star to that of a linear polymer of the same degree of polymerization attached in a similar wedge, and the analogous ratio for the mean square end-to-end branch length, are consistent with these ratios being lattice-independent quantities.     

二(三苯基膦)水杨酸铜(Ⅰ)乙醇溶剂配合物的晶体结构

0IntroductionThestudyofcopper?complexesisinvestigatedinmanylaboratories.Amongthereasonsforcarryingouttheinvestigationofsuchspeciesaretheirstructuralfeatures犤1犦,theusefulnessofcopper?compoundsinorganicsyntheses犤2犦andthewell-documentedimpor-tanceofcopper?centersattheactivesitesofanumberofprotein犤3犦.Concerningcopper?carboxy-latesafurtherinterestexists,stemmingfromtheiruseinhomogeheouscatalysedhydrogenation犤4犦.Thecopper?bis(triphenylphosphine)cationisasoft,butflexi-bleacceptorionthatcanacc…     

Synthesis and Structure of a Manganese(Ⅱ) Complex: [Mn2·(dinitrobenzoic acid)4·(1,10-phen)2]n

The title compound, [Mn2·(dinitrobenzoic acid)4·(1,10-phen)2]n, has a linear chain structure containing binuclear [Mn2·(dinitrobenzoic acid)4(1,10-phen)2] repeat units. It crystallizes in the triclinic system, space group P1- with a = 7.9261(8), b = 12.1329(15), c = 14.847(2)(A), α = 103.845(5), β =101.424(5), γ= 92.618(4)°, Mr= 657.37, V= 1352.3(2) (A)3, Z = 2, Dc= 1.614 g/cm3, F(000) = 666, μ =0.567 mm-1, the final R = 0.0407 and wR = 0.1015 for 4081 observed reflections with I ＞ 2σ(Ⅰ). The Mn atom is six-coordinated by two N and four O atoms, forming a slightly distorted octahedral geometry. All Mn-O and Mn-N bond distances range from 2.093(2) to 2.310(2)(A). Two adjacent octahedral units are bridged together by two pairs of bi-monodentate carboxyl groups of different dinitrobenzoic acids to form an eight-membered ring with chair-typed configuration, thus generating a one-dimensional chain along the a axis.     

Synthesis, Crystal Structure and Electrochemical Properties of One-dimensional Chain Coordination Polymer [Co(Ⅱ)(C6H5CH=CHCOOH)2(4,4''-bipy)(H2O)5]n

A one-dimensional chain coordination polymer [Co(Ⅱ)(C6H5CH=CHCOOH)2(4,4'-bipy)(H2O)5]n has been synthesized with cinnamylic acid, 4,4'-bipy and cobaltous chloride as raw materials. Crystal data for this complex: monoclinic, space group P21/c, a - 1.1481(3), b =1.1230(2), c = 1.1759(3) nm, β = 97.054(4)°, V = 1.5046(6) nm3, Mr= 617.50, Dc = 1.363 g/cm3, Z= 2, μ(MoKα) = 0.627 mm-1, F(000) = 646, S = 1.062, R 0.0443 and wR = 0.1178. The crystal structure shows that two neighboring cobalt(Ⅱ) ions are linked together by one 4,4'-bipy, and the whole complex molecule adopts a one-dimensional chain structure. Each cobalt(Ⅱ) ion is coordinated with two nitrogen atoms from two 4,4'-bipy molecules and four oxygen atoms from four water molecules, giving a distorted octahedral coordination geometry. The electrochemical properties were analyzed by combining with the crystal structure.     

Characterization and Crystal Structure of a New Holmium(Ⅲ) Complex with the Macrocyclic Ligand Derived from 2,6-Dfformyl-4-methylphenol and Diethylenetriamine

The title compound (13,27-dimethyl-3,6,9,17,20,23-hexaazatricyclo-[23.3.1.111,15]-triaconta- 1 (29),2,9,11,13,15(30), 16,23,25,27-decaene-29,30-diol-N3,N6,N9,O29,O30)-bis(nitrato-O,O')-holmium(Ⅲ) nitrate hydrate has been prepared and characterized by elemental analysis, infrared spectra, and electrospray mass spectra. Its crystal and molecular structures were determined by X-ray diffraction methods. The crystal crystallizes in the monoclinic system, space group C2/c with a = 23.737(12), b = 14.237(7), c = 19.801(10) (A), β = 91.36(1)°, Mr = 831.57, V = 6690(6) (A)3, Z = 8,Dc = 1.651 g/cma, F(000) = 3344, R = 0.0482 and wR = 0.0923. The holmium ion is located in one of the compartments of the macrocyclic ligand and presents a distorted tricapped trigonal prismatic coordination geometry. The macrocycle is coordinated with two oxygen and three nitrogen atoms.Two nitrates are chelated in the opposite positions of the macrocycle, and the third one is ionic.     

Transition state geometry in radical abstraction reactions: comparison of interatomic distances in the intersecting parabolas and Morse curves models with quantum-chemical calculations

Interatomic distances in the transition state were estimated for the reactions of radical abstraction: H^· + H₂, H^· + HCl, H^· + CH₄, N^·H₂ + NH₃, HO^· + H₂O, HO₂ ^· + HOOH, and C^·H₃ + SiH₄. The calculation was performed by the quantum-chemical density functional method or coupled clusters method (QCH), as well as by the methods of intersecting parabolas (IPM) and Morse curves (IMM), using experimental data (activation energies and reaction enthalpies). The results of the latter two methods are close to the quantum-chemical calculation and differ only by the increment a: r(IPM or IMM) = a + r(QCH), where a = –4.5·10^–12 m for IPM and a = +1.9·10^–12 m for IMM.     

Solvothermal Synthesis, Crystal Structure and Electrochemical Property of Complex [Co(p-MBA)2(2,2''-bipy)(H2O)]·(H2O)

One novel complex [Co(p-MBA)2(2,2'-bipy)(H2O)]·(H2O) has been synthesized by the reaction of p-methylbenzoic acid with 2,2'-bipyridine in the solvent mixture of water and methanol. It crystallizes in triclinic, space group P-1 with a=0.70479(14), b=1.1211(2), c=1.6718(3) nm, α=103.806(3), β=90.795(3), γ=104.207(3)°, V=1.2399(4) nm3, Mr=512.41, Dc=1.373 g/cm3, Z=2, F(000)=532, μ=0.733 mm-1, R=0.0432 and wR=0.0957. The crystal structural analysis shows that the cobalt atom is coordinated with three oxygen atoms from two p-methylbenzoic acids and one water molecule and two nitrogen atoms from one 2,2'-bipyridine,forming a distorted square-pyramidal coordination geometry. The cyclic voltammetry behavior of the complex is also reported.     

Synthesis and Structural Characterization of a New Cadmium(Ⅱ) Complex Bridged by Endo-norbornene-cis-5,6-dicarboxylic Acid

A polynuclear complex [Cd(endc)(H2O)]n·nH2O (endc = endo-norbomene-cis5,6-dicarboxylate anion) has been synthesized by the hydrothermal reaction of cadmium nitrate tetrahydrate with endo-norbomene-cis-5,6-dicarboxylic acid in 1:1 molar ratio,and structurally characterized by single-crystal X-ray diffraction.It crystallizes in monoclinic,space group P21/c with a = 1.16471(7),b = 0.95334(7),c = 0.91109(9) nm,Z = 4,V= 1.01035(14)nm3,Dc.= 2.160 g/cm3,μ= 2.172 mm-1,F(000) = 648,R =0.0302 and wR = 0.0752.According to structural analysis,each Cd(Ⅱ) ion is coordinated to six O atoms from three endc anions and one water molecule,giving a distorted octahedral geometry.Two- dimensional layer arrangement of the title complex is constructed from the bridging nature of endc.It is worth notice that adjacent two-dimensional layers are joined together to form a three-dimensional supramolecular framework via intermolecular hydrogen bonding interactions.     

C_(74)的结构、电子光谱及三阶线性光学性质的理论研究

用密度泛函（DFT）方法（BLYP/3－21G~*）研究了C_(74)的稳定几何构型。用 ZINDO及ab initio GIS两种方法对C_(74)的电子光谱进行了计算，预测C_(74)在红 外区域有光谱吸收。计算了C_(74)的三阶非线性光学系数<γ>为1.483 * 10~(-32) esu，它比C_(60)的<γ>（8.84 * 10~(-34) esu）要大得多。预测C_(74)亦将是 一种有很好应用前景的磁性材料。     

Synthesis and Crystal Structure of a Cadmium Coordination Polymer with Dicyanamide and 1,2-Bis（1,2,4-triazol- 1-yl）ethane

The new cadmium(II) coordination polymer [Cd(bte)2(dca)2]n 1 (bte = 1,2-bis(1,2,4- triazol-1-yl)ethane, dca = dicyanamide) was synthesized and characterized by single-crystal X-ray diffraction. The crystal is of monoclinic, space group P21/n with a = 8.7148(15), b = 8.6142(17), c = 15.204(3) A, β = 92.100(10)o, V = 1140.6(4) A3, Z = 2, Mr = 572.87, Dc = 1.668 g/cm3, F(000) = 572, μ = 1.004 mm-1, the final R = 0.0654 and wR = 0.1429 for 1737 observed reflections (I > 2σ(I)). The cadmium atom is coordinated equatorially by four nitrogen atoms from four bte ligands and axially by two nitrogen atoms from two dca anions to adopt a distorted octahedral geometry. Each bte molecule bridges two cadmium(II) atoms. Two strands of bte molecules are wrapped around each other, and held together by cadmium(II) atoms. 1 Forms a double chain structure containing eighteen-membered Cd2(bte)2 rings.