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The crystal structure of 2,4-di-p-methoxyphenylcyclobutadiene-1,3-quinone has been been determined using three-dimensional X-ray data collected by means of a Picker FACS-1 four-circle diffractometer. The crystal used was one of four modifications of this compound, two low density (1.38 g cm?3) and two high density (1.54 g cm?3) forms, obtained by us, depending on crystallization conditions. The space group isP¯1, with unit cell dimensionsa = 3.89,b = 10.80,c = 9.03 Å, α = 77.88, β = 74.12, γ = 85.15 °D m = 1.38 g cm?3 andZ = 1. A least-squares refinement of the positional and anisotropic thermal parameters gave a finalR-value of 6.0% for 364 reflections and 121 variables. The zwitter-ionic nature of the molecule can be seen in both the partial delocalization of the bonds in the 4-membered ring (which is square-planar) and the bonds joining thep-phenylene and 4-membered rings. The nearly planarp-phenylene rings themselves are quinone-like in structure and are parallel, but not coplanar. The columnar packing of the molecules resembles that of graphite, and observed interplanar spacing is 3.64 Å. 相似文献
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The foundations, applications, and convergence properties of discrete weighted residual methods (DWRM's) are presented in Refs. 1–3. This paper serves to illustrate DWRM's for solving a sensitive nonlinear discrete boundary-value problem. The results indicate that DWRM's can be applied to provide models of increasing complexity which can then be utilized for the analysis and design of physical systems.The work of the first author was supported in part by the National Science Foundation, Grant No. GJ-1075. The work of the second author was supported by a Hertz Foundation Fellowship. 相似文献
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Mithilesh Kumar Nayak Jessica Stubbe Dr. Nicolás I. Neuman Dr. Ramakirushnan Suriya Narayanan Sandipan Maji Prof. Dr. Carola Schulzke Prof. Vadapalli Chandrasekhar Prof. Dr. Biprajit Sarkar Dr. Anukul Jana 《Chemistry (Weinheim an der Bergstrasse, Germany)》2020,26(19):4425-4431
This work presents a stepwise reversible two-electron transfer induced hydrogen shift leading to the conversion of a bis-pyrrolinium cation to an E-diaminoalkene and vice versa. Remarkably, the forward and the reverse reaction, which are both reversible, follow two completely different reaction pathways. Establishing such unprecedented property in this type of processes was possible by developing a novel synthetic route towards the starting dication. All intermediates involved in both the forward and the backward reactions were comprehensively characterized by a combination of spectroscopic, crystallographic, electrochemical, spectroelectrochemical, and theoretical methods. The presented synthetic route opens up new possibilities for the generation of multi-pyrrolinium cation scaffold-based organic redox systems, which constitute decidedly sought-after molecules in contemporary chemistry. 相似文献
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N. A. Kuzmina N. N. Eremin E. I. Marchenko I. L. Svetlov N. A. Muromtsev A. V. Neuman D. A. Yakushev 《Crystallography Reports》2018,63(3):319-326
Structural models of the α, β, and γ modifications of Nb5Si3 silicides, which are used as a reinforcing phase in composites obtained in situ based on the Nb?Si system, have been constructed by computer simulation methods. A geometric analysis of unit cells is performed using the H-poisk program to estimate the voids existing in the structures. The results of measuring the number of voids and their sizes are reported. A conclusion about possible diffusion paths of interstitial boron, carbon, nitrogen and oxygen atoms is drawn based on the calculation results, and the solubility of these impurities in the structure of each Nb5Si3 modification is estimated. 相似文献
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Maite Nößler René Jäger David Hunger Dr. Marc Reimann Tobias Bens Dr. Nicolás I. Neuman Dr. Arijit Singha Hazari Prof. Dr. Martin Kaupp Prof. Dr. Joris van Slageren Prof. Dr. Biprajit Sarkar 《欧洲无机化学杂志》2023,26(19):e202300091
Due to their ability to form stable molecular complexes that have tailor-made properties, terpyridine ligands are of great interest in chemistry and material science. In this regard, we prepared two terpyridine ligands with two different fluorinated phenyl rings on the backbone. The corresponding CoII and FeII complexes were synthesized and characterized by single-crystal X-ray structural analysis, electrochemistry and temperature-dependent SQUID magnetometry. Single crystal X-ray diffraction analyses at 100 K of these complexes revealed Co−N and Fe−N bond lengths that are typical of low spin CoII and FeII centers. The metal centers are coordinated in an octahedral fashion and the fluorinated phenyl rings on the backbone are twisted out of the plane of the terpyridine unit. The complexes were investigated with cyclic voltammetry and UV/Vis-NIR spectroelectrochemistry. All complexes show a reversible oxidation and several reduction processes. Temperature dependent SQUID magnetometry revealed a gradual thermal SCO behavior in two of the complexes, while EPR spectroscopy provided further insights on the electronic structure of the metal complexes, as well as site of reduction. 相似文献
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In the context of cognition, categorization is the process through which several elements (i.e., words) are grouped into a single set which by naming becomes an abstraction of its elements. For example, tiger, kitty, and max can be categorized as Cats. In this article, we aim to show how the physical, biological and cognitive dimensions are related in the process of categorization or abstraction through the physics of computation. Drawing on Landauer's principle, we show that the price paid in terms of entropy is higher when grouping elements of low ranking (high probability) than when grouping elements of high ranking (low probability). Therefore, the logic of the cognitive process of abstraction is explained through constraints imposed by memory on the computation of categories. © 2015 Wiley Periodicals, Inc. Complexity 21: 269–274, 2016 相似文献