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71.
Luis A.?León Rafael?Notario Jairo?QuijanoEmail author Ederley?Vélez Claudia?Sánchez J. Camilo?Quijano Nouria?Al-Awadi 《Theoretical chemistry accounts》2003,110(6):387-394
Theoretical studies on the thermolysis in the gas phase of 4-arylideneimino-1,2,4-triazol-3(2H)-ones and 4-arylideneimino-1,2,4-triazol-3(2H)-thiones were carried out using density functional theory methods, at the B3LYP/6-31G(d) and B3LYP/6-311+G(2d,p) levels of theory. The proposed reaction mechanism occurs in one step, leading to the formation of 3-hydroxy-(2H)-1,2,4-triazole or 3-mercapto-(2H)-1,2,4-triazole and a 4-substituted benzonitrile, via a six-membered cyclic transition state. The progress of the reactions was followed by means of the Wiberg bond indices. The results indicate that the transition states have character intermediate between reactants and products, and the calculated synchronicities show that the reactions are slightly asynchronous, in the case of triazolones, and show a higher asynchronicity in the case of triazolthiones. The bond-breaking processes are slightly more advanced than the bond-forming ones, indicating a small bond deficiency in the transition states. Kinetic and activation parameters for the reactions studied have been calculated and compared with available experimental data.From the Proceedings of the 28th Congreso deQuímicos Teóricos de Expresión Latina (QUITEL 2002) 相似文献
72.
本文对“中间盐”复分解制碱法进行了研究。“中间盐”的加入不能使两个三盐共饱和点在干盐图上发生明显的移动,但能使三盐介稳平衡点的介稳期延长,从而使得用碳酸氢铵和食盐通过复分解制碱成为可能。 相似文献
73.
A large specific surface area perovskite-type mixed oxide PbTiO3 supported cupric oxide was synthesized as a catalyst for NO decomposition and characterized by techniques such as XPS, XRD, H2-TPR before and after NO decomposition reactions. The catalytic properties were tested with a fix-bed micro-reactor. The results showed that the PbTiO3 was inactive for the reactions, but 1wt % Cu/PbTiO3 catalyst gave fairly good activities for NO decomposition at temperature as low as 473 K. Copper species were found well-dispersed but weakly interacted with the support before NO decomposition, and the NO decomposition caused significant change in the environment of the copper species, which became Cu(Ⅰ) and most probably incorporated into surface crystal lattice of the nano-sized PbTiO3. In NO reaction, a large amount of oxygen atoms from the decomposition of NO penetrated into the nano-sized PbTiO3 support and caused small expansion of crystal lattice. The transport of oxygen between the copper species and the catalyst support may be helpful to speed up the kinetic regeneration of active metal sites from oxygen occupancy and resulted in good catalytic performance. 相似文献
74.
I. Waclawska 《Journal of Thermal Analysis and Calorimetry》1997,48(1):145-154
The effect of mechanical treatment on the thermal decomposition of calcium borate, colemanite — Ca2B6O8(OH)6·2H2O was studied by means of XRD, FTIR, SEM and thermal analysis methods. Grinding of colemanite causes the solid-state amorphization of this mineral, as a result of the destruction of its structure along the cleavage plane. The decrease in the particle size of the original material and the increase in its internal structural disorder affect the temperatures and the magnitudes of the thermal effects accompanying the processes of dehydration and dehydroxylation. The diminishing values of the enthalpies of these processes may be a quantitative measure of the degree of amorphization of colemanite.Dedicated to Dr. Robert Mackenzie on the occasion of his 75th birthdayThe author is grateful to Professor L. Stoch for helpful discussions.Support for this work was provided by the Polish Committee for Scientific Research (KBN) — Grant No. 3 P407 034 06. 相似文献
75.
Homopolynuclear complexes of Cu(II) respectively Cr(III) with the glyoxylate dianion, C2H2O4
2-, have been studied in non-isothermal regime in air and nitrogen. The results of the non-isothermal analysis performed for
the synthesised complexes, Cu(C2H2O4)·0.5H2O, respectively [Cr2(OH)2(C2H2O4)2(OH2)4]·2H2O, correlated with the results of the IR and TG analysis of the compounds obtained by thermal treatment from the initial complexes
and the results of the GLC and XR analysis have led to the establishment of the thermal decomposition mechanisms for the two
studied complexes. The decomposition mechanisms confirm the stoichiometric and structural formulae proposed for the two synthesised
homopolynuclear complexes.
This revised version was published online in July 2006 with corrections to the Cover Date. 相似文献
76.
《Discrete Mathematics》2022,345(5):112797
If the line graph of a graph G decomposes into Hamiltonian cycles, what is G? We answer this question for decomposition into two cycles. 相似文献
77.
A Cartesian decomposition of a coherent configuration is defined as a special set of its parabolics that form a Cartesian decomposition of the underlying set. It turns out that every tensor decomposition of comes from a certain Cartesian decomposition. It is proved that if the coherent configuration is thick, then there is a unique maximal Cartesian decomposition of ; i.e., there is exactly one internal tensor decomposition of into indecomposable components. In particular, this implies an analog of the Krull–Schmidt theorem for the thick coherent configurations. A polynomial-time algorithm for finding the maximal Cartesian decomposition of a thick coherent configuration is constructed. 相似文献
78.
作为Hom-Leibniz代数胚的代数类比, 本文引入Hom-Leibniz-Rinehart代数的概念. 证明了分裂的正则Hom-Leibniz-Rinehart代数$L$写成$L=U+\sum_{\gamma}I_\gamma$, 其中$U$为极大交换子代数$H$的子空间和$I_\gamma$为$L$的理想, 若$[\gamma]\neq[d]$, 满足$[I_\gamma, I_d]=0$. 随后分别发展了分裂Hom-Leibniz-Rinehart代数的根和权的连通技术.最后研究了紧致的正则Hom-Leibniz-Rinehart代数的结构. 相似文献
79.
给出 Banach空间列{Xi}i=1∞的 lp乘积B-凸的特征刻划, 证明B-凸空间上的每个黎斯算子可West分解,即分解成一个紧算子和一个拟幂 零算子的和. 相似文献
80.
The Balancing Domain Decomposition algorithm uses in each iteration solution of local problems on the subdomains coupled with a coarse problem that is used to propagate the error globally and to guarantee that the possibly singular local problems are consistent. The abstract theory introduced recently by the first-named author is used to develop condition number bounds for conforming linear elements in two and three dimensions. The bounds are independent of arbitrary coefficient jumps between subdomains and of the number of subdomains, and grow only as the squared logarithm of the mesh size . Computational experiments for two- and three-dimensional problems confirm the theory.