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991.
Annali di Matematica Pura ed Applicata (1858-1865) - 相似文献
992.
993.
994.
F. Ati S. El-Aoufi A. Chergui H. Y. Aboul-Enein B. Maouche 《Journal of the Iranian Chemical Society》2008,5(3):506-513
This paper describes khellin hydrolysis mechanism using semiemperical PM3 implemented in Gaussian 03 package. The calculations show that in the presence of an acidic media, an enolate molecular ion leads directly to ω-acetokhellinone while in the basic media it leads to khellinone. 相似文献
995.
996.
F. Mattioni P.M. Weaver K.D. Potter M.I. Friswell 《International Journal of Solids and Structures》2008,45(2):657-675
This paper models the non-linear flexural response of laminates that have piecewise variation of lay-up in the planform, using finite element analysis. Attention is focused on the effects that thermal stresses have on the potential multiple shapes of a composite structure. Unsymmetric laminates may possess more than a single equilibrium configuration, and during the cool-down the solution thus bifurcates at a critical temperature. In static analyses, numerical solutions are often coaxed to converge into one or the other branch of the solution. A methodology to overcome this problem is presented. Such modelling is necessary to allow application of multistable composite within morphing aircraft structures as multistable composites could provide a viable solution for the realisation of shape-adaptable structures. 相似文献
997.
Reduction of tetranuclear heterometallic complex Mo2Mg2 was simulated using the B3LYP and PBE density functional methods. The results of geometry calculations of the initial complex
[MoVIO2Mg(MeOH)2(OMe)4]2 and a partially reduced MoV complex are in good agreement with experimental data. The reduced MoIII complex is characterized by a decrease in the binding energy of aqua ligands. Structural rearrangement of the complex with
release of a coordination position at the Mo atoms requires small energy expenditure. One can assume that the reduction of
the polynuclear complex causes overcrowding of its coordination sphere, which favors formation of dinitrogen complexes.
Published in Russian in Izvestiya Akademii Nauk. Seriya Khimicheskaya, No. 3, pp. 441–457, March, 2008. 相似文献
998.
The reaction of 1-chloromethylsilatrane with sodium amide in benzene is accompanied by ring expansion with formation of 1-amino-2-carba-3-oxahomosilatrane. 相似文献
999.
Alexander Dinghas 《Mathematische Annalen》1941,118(1):636-686
Ohne Zusammenfassung 相似文献
1000.
The thermal decomposition of formaldehyde was investigated behind shock waves at temperatures between 1675 and 2080 K. Quantitative concentration time profiles of formaldehyde and formyl radicals were measured by means of sensitive 174 nm VUV absorption (CH2O) and 614 nm FM spectroscopy (HCO), respectively. The rate constant of the radical forming channel (1a), CH2O + M → HCO + H + M, of the unimolecular decomposition of formaldehyde in argon was measured at temperatures from 1675 to 2080 K at an average total pressure of 1.2 bar, k1a = 5.0 × 1015 exp(‐308 kJ mol?1/RT) cm3 mol?1 s?1. The pressure dependence, the rate of the competing molecular channel (1b), CH2O + M → H2 + CO + M, and the branching fraction β = k1a/(kA1a + k1b) was characterized by a two‐channel RRKM/master equation analysis. With channel (1b) being the main channel at low pressures, the branching fraction was found to switch from channel (1b) to channel (1a) at moderate pressures of 1–50 bar. Taking advantage of the results of two preceding publications, a decomposition mechanism with six reactions is recommended, which was validated by measured formyl radical profiles and numerous literature experimental observations. The mechanism is capable of a reliable prediction of almost all formaldehyde pyrolysis literature data, including CH2O, CO, and H atom measurements at temperatures of 1200–3200 K, with mixtures of 7 ppm to 5% formaldehyde, and pressures up to 15 bar. Some evidence was found for a self‐reaction of two CH2O molecules. At high initial CH2O mole fractions the reverse of reaction (6), CH2OH + HCO ? CH2O + CH2O becomes noticeable. The rate of the forward reaction was roughly measured to be k6 = 1.5 × 1013 cm3 mol?1 s?1. © 2004 Wiley Periodicals, Inc. Int J Chem Kinet 36: 157–169 2004 相似文献