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941.
942.
A systematic extension of Ruedenberg's expansion formula is applied to evaluate two-electron integrals occurring in calculations on molecular structure. Minimum STO basis sets are used for all SCF-calculations within the framework of the MEDO-method (Multipole Expansion of Diatomic Overlap). The errors due to this approximation scheme are almost negligible compared to those introduced by the truncated basis set: LiH, Li2 and N2 are chosen as examples. 相似文献
943.
Colin Thomson 《Theoretical chemistry accounts》1973,32(2):93-100
Non-empirical LCAO-MO-SCF calculations on SiF2 using two Gaussian basis sets are reported. The larger basis set gives a calculated geometry in good agreement with experiment. The effect on the energy and population analysis of optimization of the Si 3d exponent was investigated. 3d orbitals are found to be much less important in the bonding than in the isoelectronic molecule SO2. 相似文献
944.
Journal of Thermal Analysis and Calorimetry - In the ternary system PbO?P2O5?PbCl2, the partial ternary system Pb5Cl2O4?Pb3Cl2O2?Pb10(PO4)6Cl2 was examined by thermal,... 相似文献
945.
通过电化学途径和化学途径在YBa_2Cu_3O_7超导体表面制备了导电高分子聚吡咯膜,用以保护超导体不受环境作用的影响,实验结果发现电化学过程能破坏YBa_2Cu_O_7的超导性,而采用化学法制备的聚吡咯和聚氯乙烯混和材料包覆在YBa_2Cu_3O_7表面后,超导体不仅保持原有超导性,而且有很好的保护超导体免遭环境中酸和水作用的能力。 相似文献
946.
The novel coordination polymer [Pr(BYBA)3(H2O)2]·[Pr(BYBA)3(H2O)] (BYBAH=2-benzoylbenzoic acid) was yielded by hydrothermal synthesis,determined by single-crystal X-ray diffraction,and characterized by FT-IR and UV-Vis spectra. The crystal crystallizes in the triclinic system,space group P1 with a=9.112(3),b=14.644(5),c=27.076(11),α=84.223(3),β= 87.816(4),γ=88.902(4)o,V=3592(2)3,C84H60O21Pr2,Mr=1687.14,Z=2,F(000)=1700,Dc= 1.560 g/cm3,μ=1.419 mm-1,the final R=0.0485 and wR=0.1258 for 13035 observed reflections with I > 2σ(I). The compound contains two different building units,[Pr2(BYBA)6(H2O)4] and [Pr2(BYBA)6(H2O)2]. It is noticeable that [Pr2(BYBA)6(H2O)4] is an isolated binuclear building block,in which the Pr3+ ion centers are both located in an eight-coordinated environment. However,in [Pr2(BYBA)6(H2O)2] the Pr3+ ion centers are located in a nine-coordinated environment and connected by BYBA ligands to form 1D chains. 相似文献
947.
将取代色满酮(1)与芳肼反应生成的腙与HNCO发生[3+2]环加成反应,加成产物(2)经氧化得到偕偶氮异氰酸酯(3).化合物3在HBF4的催化下发生环化-重排反应,得到新颖的三环系2-氧代-1,2,4-三唑并[3,2-d][1,5]苯并氧氮杂化合物5a~5g. 相似文献
948.
Recycling Chiral Organocatalyst (4S)-Phenoxy-(S)-proline for Direct Asymmetric Aldol Reaction in Ionic Liquid (bmim)PF6 总被引:1,自引:0,他引:1
Room temperature ionic liquid (bmim)PF6 was evaluated for recycling an organocatalyst (4S)-phenoxy-(S)-proline for direct asymmetric aldol reactions. The desired aldol products were obtained with good yields up to 93.2% and enantioselectivities up to 88.5%, and isolation of the products by simple extraction allowed recycling the ionic liquid containing the immobilized catalyst in subsequent reactions without significant decrease of yields and enantioselectivities. 相似文献
949.
High-level expression of soluble human β-defensin-2 fused with green fluorescent protein in Escherichia coli cell-free system 总被引:2,自引:0,他引:2
Human β-defensin-2 (hBD2), a small cationic peptide, exhibits a broad range of antimicrobial activity and does not acquire
any microbial resistance. To produce this uneasily detectable, degradable, and toxic polypeptide efficiently, an alternative
approach based on the Escherichia coli cell-free biosynthesis system was proposed. The approach implies that a polypeptide of interest is synthesized as a fusion
protein linked to a green fluorescent protein (GFP) through a cleavable spacer. With batch-mode operation, a significant amount
of hBD2 fused with GFP (0.25 mg/mL) can be expressed in this cell-free system. The productivity of the fusion protein can
be improved up to 1.2 mg/mL by employing a continuous-exchange cell-free system. Furthermore, the GFP moiety provides directly
visible and quantitative monitoring of the polypeptide synthesis, and the product is soluble and stable. This work will be
helpful in allowing the rapid and visible expression of other similar defensins using an in vitro cell-free system. 相似文献
950.
Yun Liu A.P. Whichello Valeska Ting John D. Fitz Gerald 《Journal of solid state chemistry》2005,178(11):3389-3395
A combined synthesis, diffraction and dielectric properties investigation of the dependence (and effect) of Mn2+/Nb5+ ordering in Ba3MnNb2O9 (BMN) upon annealing atmosphere and processing conditions has been carried out. Annealing in different atmospheres was not found to significantly alter either nominal stoichiometry or structure type. The obtained structure type (disordered metrically cubic or ordered trigonal) as well as the measured electrical properties (in particular, the dielectric loss) were, however, found to be sensitive to the synthesis route. Samples obtained via solid-state reaction were found to be predominantly of 1:2 Mn2+/Nb5+ ordered, trigonal structure type whereas samples obtained via an aqueous solution route were found to be of a Mn2+/Nb5+ ‘disordered’, metrically cubic structure type. All solid-state synthesized samples showed reasonable dielectric properties. The microwave dielectric constant and dielectric quality factor, Q, at 8 GHz of an as-synthesized BMN sample were 38 and 100, respectively. By contrast, the dielectric loss of the metrically cubic, Mn2+/Nb5+ ‘disordered’ samples obtained via an aqueous solution synthesis process were significantly worse. 相似文献