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641.
Ab initio simulations and calculations were used to study the structures and stabilities of copper oxide clusters, Cu(n)O(n) (n = 1-8). The lowest energy structures of neutral and charged copper oxide clusters were determined using primarily the B3LYP/LANL2DZ model chemistry. For n ≥ 4, the clusters are nonplanar. Selected electronic properties including atomization energies, ionization energies, electron affinities, and Bader charges were calculated and examined as a function of n. 相似文献
642.
This article describes aspects of the statistical content knowledge of 46 preservice elementary school teachers. The preservice teachers responded to a written item designed to assess their knowledge of mean, median, and mode. The data produced in response to the written item were examined in light of the Structure of the Observed Learning Outcome (SOLO) taxonomy (Biggs & Collis, 1982, 1991) and Ma's (1999) conception of Profound Understanding of Fundamental Mathematics (PUFM). The article describes 4 levels of thinking in regard to comparing and contrasting mean, median, and mode. Several different categories of written definitions for each measure of central tendency are also described. Connections to previous statistical thinking literature are discussed, implications for teacher education are given, and directions for further research are suggested. 相似文献
643.
Daniel D. Konowalow Mark H. McAdon Marcy E. Rosenkrantz Paul Maffuid Jack P. Freinhar Randall J. Ottman Reid Bennett Paul Tipton 《Chemical physics letters》1979,65(3):494-499
The canonical MTXα scheme which uses the parameters αI = for all atoms, and αII = 1 for all molecules is developed and applied to the calculation of the potential energy curves and ionization potentials for the ground electronic states of B2, C2, N2, O2 and F2. 相似文献
644.
645.
Charles J. Randall Donald R. Peacor Roland C. Rouse Pete J. Dunn 《Journal of solid state chemistry》1982,42(3):221-226
A naturally-occurring mercuroammonium compound from Pitkin County, Colorado, is shown to be the natural analog of synthetic HgNH2NO3. The crystals are isometric, P4132 or P4332, with a = 10.254(1)Å and twelve formula weights per cell. Using 437 symmetry-independent reflections, the crystal structure was partially determined and refined to a residual of 0.090. The positions of the Hg atoms and the N and O atoms of the nitrate group were determined, but the amide ion could not be located, probably due to positional disorder. The structure contains mercury atoms arranged in equilateral triangles 3.421(1) Å on a side. These triangles are linked through shared vertices into helical chains wound around the fourfold screw axes. Similar triangular units occur in other inorganic Hg(II) compounds. The distortion of the nitrate ion from trigonal planar symmetry is also discussed. 相似文献
646.
647.
Julia G. Knapp Dr. Xijun Wang Dr. Andrew S. Rosen Xingjie Wang Dr. Xinyi Gong Dr. Matthew Schneider Dr. Tatyana Elkin Dr. Kent O. Kirlikovali Dr. Melissa Fairley Dr. Matthew D. Krzyaniak Prof. Michael R. Wasielewski Prof. Nathan C. Gianneschi Prof. Randall Q. Snurr Prof. Omar K. Farha 《Angewandte Chemie (International ed. in English)》2023,62(29):e202305526
The interactions between uranium and non-innocent organic species are an essential component of fundamental uranium redox chemistry. However, they have seldom been explored in the context of multidimensional, porous materials. Uranium-based metal–organic frameworks (MOFs) offer a new angle to study these interactions, as these self-assembled species stabilize uranium species through immobilization by organic linkers within a crystalline framework, while potentially providing a method for adjusting metal oxidation state through coordination of non-innocent linkers. We report the synthesis of the MOF NU-1700 , assembled from U4+-paddlewheel nodes and catecholate-based linkers. We propose this highly unusual structure, which contains two U4+ ions in a paddlewheel built from four linkers—a first among uranium materials—as a result of extensive characterization via powder X-ray diffraction (PXRD), sorption, transmission electron microscopy (TEM), and thermogravimetric analysis (TGA), in addition to density functional theory (DFT) calculations. 相似文献