The reaction mechanism of AsCl3 with H2 has been studied by using the method of BHandHLYP in Density Functional Theory (DFT) at the 6-311G** basis set. The transition state of each reaction is verified via the analysis of vibration mode and Intrinsic Reaction Coordinate (IRC). Meanwhile,single-point energy has been calculated at the QCISD(T)/6-311G** level,and the zero-point energy correction has been made to the total energy and reaction energy barrier. It shows that AsCl3 reacts with H2 to first result in AsHCl2 which may incline to self-decompose and finally afford the product As2,or continue to react with H2 to provide the product AsH3. The computing result demonstrates that the former is the main reaction channel. 相似文献
The title complex (C26H18CuN2O6, Mr=517.96) has been synthesized by the reaction of α-furanacrylic acid with 1,10-phenanthroline (phen) in the solvent mixture of water and methanol. Crystal data: monoclinic, space group C2/c with a=2.2927(4), b=1.01248(18), c=1.05061(18) nm, β=111.188(3)°, V=2.274(7) nm3, Dc=1.513 g/cm3, Z=4, F(000)=1060,μ=1.007mm-1, R=0.0320 and wR=0.0781. The crystal structural analysis shows that the copper atom is coordinated with four oxygen atoms from two α-furacrylic acids and two nitrogen atoms from 1,10-phenanthroline, giving a distorted octahedral coordination geometry. The result of electrochemical analysis shows that the electron transfer in the electrode reaction is quasi-reversible. 相似文献
In this paper we introduce the notion of the pair of operators having the Fuglede-Putnam property in a two-sided ideal of . The characterization of this class allows us to generalize the recent result of F. Kittaneh. We also give some applications of this result.
We study two-point Lagrange problems for integrands :
Under very weak regularity hypotheses [ is Hölder continuous and locally elliptic on each compact subset of ] we obtain, when is of superlinear growth in , a characterization of problems in which the minimizers of (P) are -regular for all boundary data. This characterization involves the behavior of the value function : defined by . Namely, all minimizers for (P) are -regular in neighborhoods of and if and only if is Lipschitz continuous at . Consequently problems (P) possessing no singular minimizers are characterized in cases where not even a weak form of the Euler-Lagrange equations is available for guidance. Full regularity results for problems where is nearly autonomous, nearly independent of , or jointly convex in are presented.
This paper deals with a dynamic Euler–Bernoulli beam equation. The beam relies on a foundation composed of a continuous distribution of linear elastic springs. In addition to this time dependent uniformly distributed force, the model includes a continuous distribution of Coulomb frictional dampers, formalized by a partial differential inclusion. Under appropriate regularity assumptions on the initial data, the existence of a weak solution is obtained as a limit of a sequence of solutions associated with some physically relevant regularized problems. 相似文献