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1.
Andrew C. Brooks Peter Day John D. Wallis 《Acta Crystallographica. Section C, Structural Chemistry》2008,64(5):o245-o247
The crystal structure of the title compound [systematic name: 2‐(1,3‐dithiolo[4,5‐b][1,4]dithiin‐2‐ylidene)‐6,6‐bis(methoxyethoxymethoxymethyl)‐1,3‐dithiolo[4,5‐b][1,4]dithiepine], C21H30O6S8, a spiro‐substituted BEDT–TTF analogue [BEDT–TTF is bis(ethylenedithio)tetrathiafulvalene], has a strongly bent heterocyclic framework. The seven‐membered ring adopts a pseudo‐chair conformation with notably widened ring bond angles, especially at the methylene C atoms [119.49 (11) and 117.60 (11)°]. The axial side chain adopts an extended conformation, but the equatorial side chain curls back on itself and the O atom nearest the ring system is involved in three short contacts to H atoms (2.45–2.53 Å). The molecules pack in centrosymmetrically related pairs, which are isolated from each other by columns of the polyether side chains. This study emphasizes the ease of distortion of the neutral bis(propylenedithio)tetrathiafulvalene ring structure, and how the need to accommodate side chains can easily override the tendency of these donor systems to form stacks in the crystalline state. 相似文献
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A single-change covering designSC (v, k, b) on av-setV is a sequence ofb k-sets (blocks) onV which together cover every pair of elements ofV at least once, such that two successive blocks havek–1 elements in common. It is desirable to minimizeb. Some constructions and lower bounds forb are given. 相似文献
3.
On the Thermal Dehydration of K2AlF5 · H2O The thermal dehydration of K2AlF5 · H2O was investigated by X-ray diffraction and thermal analysis. Two dehydrat phases were detected. K2AlF5 (II) is orthorhombic (a = 758 pm, b = 1257 pm, c = 1044 pm) and isotypical with α-(NH4)2FeF5 (cis-connected chains). The tetragonal phase is formed by a topotactic mechanism. This phase is instable and tends to rehydrate or to transform into the more stable orthorhombic phase. The irreversible transformation from I into II is connected with an exothermal DTA effect. 相似文献
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A. Wallis D. L. S. McElwain H. O. Pritchard 《International journal of quantum chemistry》1969,3(5):711-722
The generalized algebraic eigenvalue problem ( A ? λ B )x = 0 arises in the use of the variation method in quantum mechanics. If, within the limitations of the computer word-length, the basis set used to expand the trial wave function is linearly dependent, the matrix B becomes singular. Three different algorithms designed to deal with this difficulty have been investigated, paying special attention to the problem of identifying which members of the basis set are effectively linearly dependent. The advantages and limitations of each method are discussed. 相似文献
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Linear Au chains two to 20 atoms long were constructed on a NiAl(110) surface via the manipulation of single atoms with a scanning tunneling microscope. Differential conductance (dI/dV) images of these chains reveal one-dimensional electronic density oscillations at energies 1.0 to 2.5 eV above the Fermi energy. The origin of this delocalized electronic structure is traced to the existence of an electronic resonance measured on single, isolated Au atoms. Variations in the wavelength in dI/dV images of an eleven-atom chain taken at different energies revealed an effective electronic mass of 0.4+/-0.1 times the mass of a free-electron. 相似文献
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The energy-mass equation has been formulated for transverse wave packets of an arbitrary form propagating in warm plasmas and then it has been applied to solitons. In contradistinction to a soliton mass given by Klein [7], the mass defined here cannot be chosen arbitrarily. 相似文献