Synthesis, properties and crystal structure of organic-inorganic radical salt (DBTTF)(6)HPMo12O40 center dot 2H(2)O

Organic-inorganic radical salt (DBTTF)(6)PMo12O40 . 2H(2)O was synthesized by electrocrystallization and characterized by IR spectrum, electronic spectrum and ESR technology, Its magnetic property, conductivity and crystal structure were determined. The title compound crystallized in a triclinic system with P1 space group, a = 1.378 7(7), b = 1.420 4 (2), c = 1.570 2(2) nm, alpha = 104.57(1)degrees, beta = 103.41(2)degrees, gamma = 95.80(2)degrees, V = 2.853(2) nm(3) Z = 1 and a final R = 0.072 7.

Studies on quantitative structure-activity relationship between the structures of derivatives of benzamide and their antiallergic activities

Molecular connectivity index and comparative molecular field analysis (CoMFA) have been applied to the studies of the correlation of the derivatives of benzamide and their antiallergic activities. The results achieved by using CoMFA based on 3D factors are much better than that obtained by using multiple regression analysis based on majorly 2D structural information. The CoMFA results show that the dominant factor which affects activity is steric, whereas electrostatic effect only plays an unimportant role.

Gas-phase ion-molecule reactions of neutral C-60 with alkyl methyl ethers under chemical ionization conditions

Gas-phase ion-molecule reactions of buckminsterfullerene (C-60) with the ion systems generated from the self-chemical ionization of alkyl methyl ethers (CH3OR, R = n-C2H5, n-C3H7, n-C4H9) were studied in the ion source of a mass spectrometer. The adduct cation [C60C2H5O](+) and protonated molecule [C60H](+) were observed as the major products. The former adduct ion was produced by the reactions of C-60 with the methoxymethyl ion [CH3OCH2](+), and the latter resulted from the proton transfer reactions from protonated alkyl methyl ethers to C-60 It is suggested that the [3+2] cycloadduct to a 6-6 bond of C-60 (a C-C bond common to two annulated six-membered rings) is the most favorable structure among the probable isomers of [C60C2H5O](+). (C) 1998 John Wiley & Sons, Ltd.

Three dimensional solution structure of neurotoxin CM-11 from the Ophiophagus hannah

The Ophiophagus hannah (King Cobra) neurotoxin CM-11 is a small protein with 72 amino acid residues, Based on complete assignments of H-1-NMR resonances and determination of secondary structures of CM-11, 349 distance and 27 dihedral angle constraints including 19 phi's and 8 chi's were collected from NOESY and DQF-COSY , and the chemical stereospecific assignment of beta(1)H was partially achieved, Twelve structures with lower energy was obtained via metric matrix distance geometry and refinement with simulated annealing, These structures have a low RMSD of 0.14 nm for backbone atoms and 0.20 nm for heavy atoms, with no distance constraint violation more than 0.05 nm, and no dihedral angle violation more than 3 degrees.

Layered La-Ba-Cu mixed oxides with perovskite structure as catalyst for NO reduction by CO

The mixed oxides, including LaBa2Cu3O7, LaBaCu2O5, La4BaCu5O12 with perovskite structure, were prepared. The catalysts were characterized by means of chemical analysis, XRD, H-2-TPR. It was found that their structures were layered ABO(3) perovskite structure and they were the active catalysts for the NO reduction by CO. The existence of Cu3+ is an important factor to give the catalysts a high activity for the NO reduction by CO.

Physico-chemical properties and catalytic behavior of LnSrNiO(4) mixed oxides for NO decomposition

A series of LnSrNiO(4)(A(2)BO(4), Ln = La, Pr, Nd, Sm, Gd) mixed oxides with K2NiF4 structure, in which A-site(Sr) was partly substituted by individual light rare earth element, was prepared. The solid state physico-chemical properties including crystal structure, defect structure, IR spectrum, valence state of H-site ion, nonstoichiometric oxygen, oxygenous species, the properties of oxidation and reduction etc. as well as the catalytic behavior for NO decomposition on these mixed oxides were investigated. The results show that all of these mixed oxide catalysts have high activity for the direct decomposition of NO(at 900 degrees C the conversion of NO is more than 90%). The effect of the substitution of light rare earth elements at A-site on catalytic behavior for NO decomposition was elucidated.

Synthesis and crystal structure of aluminium complex with 3-hydroxyflavone

[Al(C15H9O3)(3)](2) . 2CHCl(3) . 8H(2)O was synthesized, and its crystal structure was determined. It belongs to trigonal system, R3, a=b=1. 655 8(3) nm, c=3. 646 5(20) nm, alpha = beta = 90 degrees, gamma = 120 degrees, V = 8. 656 08(0. 005 86) nm(3). D-c = 1.45 g/cm(3), mu(Mo K alpha) = 3. 20 cm(-1), F (000) = 3 924. The crystal structure was solved by Patterson and Fourier techniques, and refined by a block-diagonal least-squares method. A total of 3 737 independent intensity data were collected, of which 1 033 with I greater than or equal to 3 sigma(I-0) were observed, R = 0. 091 8, Rw=0. 091 8. Al3+ ion was 6-coordinated, bound to six oxygen atoms from three 3-hydroxyflavones to form a distortional coordination octahedron.

Studies on the elimination of NO over the La-Ba-Cu mixed oxide catalysts with perovskite structure

The mixed oxides, including YBa2Cu3O7, LaBa2Cu3O7, LaBaCu2O5, La2BaCu3O7, La4BaCu5O12 with perovskite structure, were prepared. The catalysts were characterized by means of chemical analysis, XRD, TPD and TPR method. It was found that they were the active catalysts for the NO decomposition and NO reduction by CO. The existance of Cu3+ is an important factor to give the catalysts a high activity for the NO reduction by CO.

Studies on the energy band structures and chemical bond properties of LaX(X=N, P, As, Sb) crystals

The energy band structures of LaX(X=N, P, As, Sb) crystals have been studied by using LMTO-ASA method. The calculated energy gaps of these crystals are 2. 30 eV for LaN, 2. 05 eV for LaP, 1. 66 eV for LaAs and 1. 34 eV for LaSb. The results are in good agreement with experimental data, At the same time, using these calculated results of energy band structures of these crystals, the chemical bond properties have been analyzed and calculated, The covalency values of these crystals are 26.15% for LaN, 32.54% for LaP, 33.30% for LaAs and 36.49% for LaSb, which agree satisfactorily with the calculated ones by using PV (Phillips-Vechten) theory.

Structure-property relationships in Li1-xHxIO3 type complex crystals

Chemical bond parameters and the linear and nonlinear optical (NLO) properties of all constituent chemical bonds in Li1-xHxIOx [x (the amount of hydrogen) = 0.0, 0.28, and 0.34] (LHIO) type complex crystals have been investigated from the chemical bond viewpoint, At the same time, the relationship between the crystal structure and its optical properties has been obtained, based on the calculated results of LiIO3, Li0.72H0.28IO3, and Li0.66H0.34IO3. The nonlinear optical properties of LHIO single crystals are found to be particularly sensitive to the H+ impurity concentration. (C) 1998 Academic Press.

Structure of [C8H7](+) and intramolecular proton transfer reactions in 3-phenyl-1-butyn-3-ol by MS/MS technique

The electron impact mass spectrum (EIMS) of 3-phenyl-1-butyn-3-ol was reported in this paper. Collision-induced dissociation (CID) was used to study the gas phase ion structure of [C8H7](+) formed by the fragmentation of ionized 3-phenyl-1-butyn-3-ol, and that it has the same structure as m/z 103 ions generated by cinnamic acid and alpha-methylstyrene. Deuterium labelling, metastable ion (MI) and CID experimental results indicate the formation of m/z 103 ion resulting from molecular ion of 3-phenyl-1-butyn-3-ol, which is a stepwise procedure via twice proton transfers, rather than concerted process during the successive elimination of methyl radical and neutral carbon monoxide accompanying hydrogen transfer. Moreover, in order to rationalized these fragmentation processes, the bimolecular proton bound complex between benzyne and acetylene intermediate has been proposed.

Studies on three-dimensional quantitative structure-activity relationship of PDE inhibitory activity of imidazopyridines

In recent years there has been a resurgence of interest in inhibitors of cyclic nucleotide phosphodiesterases (PDE) and enzymes responsible for the intracellular hydrolysis of the second messenger cAMP and cGMP. In this study, a series of 2-substituted phenyllimidazo[4,5-b]pyridines have been made to investigate 3D-QSAR of PDE activity using CoMFA. CoMFA resulted in a quantitative description of the major steric and electrostatic field effects, and gave significant new insights to factors governing PDE inhibition activity. The model was used to predict the PDE inhibition activity of imidazopyridines with satisfactory results.

Synthesis, structure and properties of alpha-Keggin-type of K6H3[ZnW11O40Al]center dot 9.5H(2)O

A new heteropolycomplex, K6H3[ZnW11O40Al] . 9.5H(2)O was prepared and characterized by means of elemental analysis, IR, UV spectroscopy, Al-27 NMR, electrochemistry and X-ray crystallography. The crystal of K6H3[ZnW11O40Al] . 9.5H(2)O is cubic, space group Fm-3m, with lattice constants a=b=c=2. 144 8(2) nm, V = 9.866(2) nm(3), Mo radiation, R = 0.057 8 for 497 independent data with [I>2 delta(I)]. The anion is of alpha-type Keggin structure with C-s symmetry.

Crystal structure and mechanism of (Z)-1-[2-(phenyl-bromide-chloride)vinyl]-1-cyclohexanol

The crystal structure and mechanism of the title molecule are described. This crystal is orthorhombic, belonging to space group PC21/B with a=1,002 1(2) nm, b=1.483 0(3) nm, c=2.173 6(4) nm, V=3.230 39(2) nm(3), Z=2, D-c=1.80 g/cm(3), R=0.069 3. The structure was solved by direct method. The tin atom of the title compound exists in two distorted-trigonal-bipyramidal geometry, defined by two carbon, one bromide, one chloride and one oxygen atoms leading to a five-membered chelate ring. In the structure, the five-membered ring containing the intermolecular O-->Sn has a half chair conformation.

Determination of the secondary structure of the king cobra neurotoxin CM-11

The king cobra neuotoxin CM-11 is a small protein with 72 amino acid residues. After its complete assignments of H-1-NMR resonance's were obtained using various 2D-NMR technologies, including of DQF-COSY, clean-TOCSY AND NOESY, the secondary structure was analysed by studying the various NOEs extracted from the NOESY spectra and the distribution of chemical shifts. The secondary structure was finally determined by MCD as follows: a triple-strand antiparallel beta sheet with I20-W36, R37-A43 and V53--S59 as its beta strands, a short alpha helix formed by W30-G35 and four turns formed by P7-K10, C14-G17, K50-V53 and D61-N64.