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.

Dependence of superconducting temperature on chemical bond parameters in YBa2Cu3O6+delta (delta=0-1)

The chemical bond parameters, that is ionicities and average energy gaps, for all types of chemical bonds in YBa2Cu3O6+delta have been investigated with variation of oxygen content delta (delta = 0.0, 0.35, 0.45, 0.58, 0.64, 0.73, 0.78, 0.81, 0.95, 1.00). The theory used is the complex crystal chemical bond theory, which is the development of P-V-L theory. The two plateaus near 90 K and 60 K in superconducting transition temperatures, and the disappearance of superconductivity with the change of oxygen content, were reasonably explained by chemical bond parameters. The results also showed that the Cu-O chains play a vital role in the transition from non-superconductors to superconductors, and the highest transition temperature occurred when the plane-chain reached a coupling state. (C) 1998 Elsevier Science Ltd. All rights reserved.

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.

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.

Ion-molecule reactions of cis- and trans-cyclopropane derivatives with methane, acetone and vinyl acetate under chemical ionization conditions

Ion-molecule reactions of four isomeric cyclopropane derivatives were investigated under chemical ionization(CI) conditions, using methane, acetone and vinyl acetate as reagent gases, The methane positive-ion CI mass spectra of each of two isomer pairs 1,2 and 3,4 are identical, and so are the collision-induced dissociation (CTD) spectra of the protonated molecules of each of the two isomer pairs, The protonation reactions for the isomer pairs 1,2 and 3,4 occurred on the sites of the carboxyl groups and the R groups, respectively, Differences between isomers 1 and 2 are observed in their acetone (A) positive-ion CI mass spectra and in the CID spectra of their adduct ions ([M+H+A](+)), The adduct ions of compounds 2, 3 and 4 with protonated acetone and with protonated acetone dimer are observed in their CI mass spectra, However, only the adduct ions of compound 1 with protonated acetone appear in its CI mass spectrum, The protonated dimers of each of the four compounds are found in their vinyl acetate positive-ion CI mass spectra, and the CID spectra of these dimers for isomers 1 and 2 can also reflect their stereostructural difference. (C) 1998 John Wiley & Sons, Ltd.

Code for chemical environment and computation of molecular similarity

A new code for chemical environment and an empirical mathematical pattern Sa(m) on computation of molecular similarity were suggested. Seven molecules which referred to as the probe compounds and the nearest neighbors of each probe structure were determined by the methods of Sa(m) and Tanimoto, The results show an intuitive notion of chemical similarity.

Crystal field splitting of Nd3+ ion and chemical bonds on the host crystals

In terms of the theory of chemical bonds on complex crystals(CBCC), the crystal structure and coordination, the chemical bond parameters of a group of ABO(4)-type crystals were calculated in detail, The results show that the relation between the crystal field splitting of Nd3+ ion and the covalency of the crystal is linear.

Chemical bond analysis of nonlinearity of urea crystal

A novel and quantitative study on structure-property relationships has been carried out in urea crystal, based on the dielectric theory of complex crystals and the modified Levine bond charge model, mainly from the chemical bond viewpoint. For the first time, it was treated like this, and the bond parameters and linear and nonlinear characteristics of constituent chemical bonds were presented quantitatively. The theoretical result agrees satisfactorily with the experimental datum and can reasonably explain the nonlinear origin of urea crystal, that is, the C-N bond in the conjugated system of bonds O double left arrow C<--N-H. At the same time, the novel method should be a useful tool toward the future development of the search for new nonlinear optical (NLO) materials in the organic crystal field.

Chemical polymerization of aniline with hydrogen peroxide as oxidant

Oxidative polymerization of aniline in the presence of H2O2/Fe2+/HCl was carried out, and polyaniline obtained showed similar molecular structure compared to that prepared in (NH4)(2)S2O8 system.