COORDINATION CHEMISTRY AND SUPERCONDUCTIVITY

Analysing the coordination state of copper ions in cuprate superconductors, it is found that the larger the energy splitting between d(x2-y2) and d(z2) orbitals of Cu or the higher the energy of the d(x2-y2) orbital, the higher the Tc. Thus, appropriate coordination structures and strong-field ligands must be chosen for expanding the energy splitting and increasing the energy of the d(x2-y2) orbital when searching for new high-Tc superconductors. Summarizing the experimental results of ESR and XPS, it is considered that the [Cu2+ - O open-square-box 2- - Cu3+] resonance exists in cuprate superconductors and the electron field breathing mode is present. Analysing the mechanism and the relationship between the coordination state of Cu and Tc, we consider that the two dimensional Cu-O planes are responsible for the superconductivity of YBa2Cu3O7-y.

A STUDY ON CH5O+ IONS IN GAS PHASE CID EYPERIMENT AND QUANTUM CHEMISTRY CALCULATION

The structures of CH5O+ from two different reactions which are protonation of CH3OH from the above two pathways possess the same structures, CH3OH2+. The value of kinetic energy release for the metastable decomposition CH2OH3+-> CH2OH+ + H-2 determined from the experiment is in good agreement with that from theoretical calculations. The transition state of above reaction were disscussed.

Mineral chemistry and its genetic significance of olivine in Cenozoic basalts from the South China Sea

We dredged lots of Cenozoic basalts from areas covered from the northern sub-slope to the southern sub- slope of the South China Sea. Based on the study on mineral chemistry of clinopyroxenes in these Cenozoic hasalts, this paper indicates that pyroxenes are mostly enstatite and a few of augite, sahlite and Ca-rich pyroxene. Pyroxene microlite has higher content in, Ca, Ti and Fe than pyroxene phenocryst, it may reflect that the evolution trend of host magma of pyroxene is coincidence with that of alkali rock series. The depth of magma chambers which calculated from equilibrium temperatures and pressures between clinopyroxene and melt are as follows, that of magma of tephrite is about 49km, that of magma of trachybasalt is about 25km, and that of magma of basalt is about 15km. Correspondingly, Equilibrium temperatures( K) of three types rocks mentioned above gradually decrease from 1535 1498 to 1429 to 1369. By using discriminant plot which developed from pyroxene and alkali discriminant diagram of host rock, Cenozoic basalt from the South China Sea belongs to intraplate alkali basalt. The results suggest that alkali basalt series in the study area may be the products of continuous evolution of mantle plume, which result from some physical and chemistry process including partial melting and fractional crystallization of mantle plume during the course of its ascent to the surface.

Synthesis and quantum-chemistry analysis on novel triazole compounds containing ester group

Nine novel triazole compounds containing ester group were designed and synthesized. Their structures were confirmed by elemental, H-1 NMR and IR analyses, and optimized by means of DFT (Density Functional Theory) method at the B3LYP/6-31G* level. Based on the quantum-chemical calculation results and the Pearson coefficients between FA and quantumchemical parameters, V, LogP, MR and E-HOMO are shown to be the important relative factors which affect FA of the title compounds.

Simultaneous chiral separation using a combinatorial molecular imprinting phase

Molecular imprinting chiral stationary phase against Cbz-L-Serine (Cbz-L-Ser) and Cbz-L-Alaine (Cbz-L-Ala) were prepared utilizing acrylamide + 2-vinylpyridine as combined basic functional monomers. Cross-selectivity was used to obtain simultaneous chiral separations of Cbz-DL-Ser and Cbz-DL-Ala by connecting two columns packed with Cbz-L-Ser and Cbz-L-Ala imprinted chiral stationary phase, respectively.