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1.
In view of immense importance of silylenes and the fact that their properties undergo significant changes on substitution with halogens, here, we have used B3LYP/6-311++G** level of theory to access the effects of 1–4 halogens (X = F, Cl, Br, and I) on four unprecedented sets of cyclopentasilylene-2,4-dienes; with the following formulas: SiC4H3X ( 1 X ), SiC4H2X2 ( 2 X ), SiC4HX3 ( 3 X ), and SiC4X4 ( 4 X ). In going down from F to I, the singlet (s)-triplet (t) energy gap (ΔEs-t, a possible indication of stability), and band gap (ΔEH-L) decrease while nucleophilicity (N), chemical potential (μ), and proton affinity (PA) increase. The overall order of N, μ, and PA for each X is 2 X > 1 X > 3 X > 4 X . Precedence of 2 X over 1 X is attributed to the symmetric cross conjugation in the former. The highest and lowest N are shown by 2 I and 4 F . The trend of divalent angle () for each X is 4 X > 1 X > 3 X > 2 X . The results show that in going from electron withdrawing groups (EWGs) to electron donating groups (EDGs), the ΔEs-t and ΔEH-L decrease while N, μ, and PA increase. Also, rather high N of our scrutinized silylenes may suggest new promising ligands in organometallic chemistry. 相似文献
2.
非线性光纤方向耦合器孤子动力特性分析 总被引:2,自引:0,他引:2
利用变分方法,导出了双曲正割型光孤子在非线性光纤耦合器中传输时满足的动力学方程组,分析了该方程组的平衡点性态,讨论了光孤子的开关特性.指出参数|β|<2π.是能实现完全的开关操作的必要条件. 相似文献
3.
Daniel L. Feldheim Del R. Lawson Charles R. Martin 《Journal of Polymer Science.Polymer Physics》1993,31(8):953-957
We report a strong dependence of the thermal stability of Nafion® perfluorosulfonate ionomer on the nature of the counterion associated with the fixed sulfonate site. These results were obtained using thermal gravimetric analysis on a series of alkali metal and alkyl ammonium cation-exchanged Nafion films. We have found that the temperature of decomposition of Nafion is inversely dependent on the size of the exchanged cation; i.e., Nafion films show improved thermal stability as the size of the counter cation decreases. We attribute this inverse relationship of thermal stability with counterion size to an initial decomposition reaction which is strongly influenced by the strength of the sulfonate-coun-terion interaction. © 1993 John Wiley & Sons, Inc. 相似文献
4.
Mark Webber 《Mathematical Methods in the Applied Sciences》2006,29(7):819-838
We investigate the influence of slip boundary conditions on the onset of Bénard convection in an infinite fluid layer. It is shown that the critical Rayleigh number is a decreasing function of the slip length, and therefore boundary slip is seen to have a destabilizing effect. Chebyshev‐tau and compound matrix formulations for solving the eigenvalue problem are presented. Copyright © 2005 John Wiley & Sons, Ltd. 相似文献
5.
Michael R. Caputo 《Natural Resource Modeling》1989,3(2):241-259
This paper analyzes the extent to which standard dynamic renewable resource models possess refutable implications. Both the steady state comparative static and local comparative dynamic properties of the standard model are studied. A unified framework is developed which enables one to analyze the qualitative properties of any standard renewable resource model. This is achieved by explicitly linking the local stability, steady state comparative static, and local comparative dynamic properties of the model. 相似文献
6.
Non-stoichiometric ternary chalcogenides (Zn,Fe)S were prepared in the film form by pyrolytic spray deposition technique, using air/nitrogen as the carrier gas. The precursor solution comprised of ZnCl2, FeCl2 and thiourea. The depositions were carried out under optimum conditions of experimental parameters viz. carrier gas (air/nitrogen) flow rate, concentration of precursor constituents, nozzle substrate distance and temperature of quartz substrate. The deposited thin films were later sintered in argon at 1073 K for 120 min.The structural, compositional and optical properties of the sintered thin films were studied. X-ray diffraction studies of the thin films indicated the presence of (Zn,Fe)S solid solution with prominent cubic sphalerite phase while surface morphology as determined by scanning electron microscopy (SEM) revealed a granular structure.The chemical composition of the resulting thin films as analyzed by energy dispersive X-ray analysis (EDAX) reflected the composition of the precursor solutions from which the depositions were carried out with Fe at% values ranging from 0.4 up to 33.SEM micrographs of thin films reveal that the grain sizes of the thin films prepared using air as carrier gas and N2 as carrier gas are in the vicinity of 300 and 150 nm, respectively.The diffuse transmittance measurements for thin films, as a function of wavelength reveal the dependence of direct optical band gap on Fe content and type of phase. 相似文献
7.
Kasper K. Berthelsen Jesper Møller 《Bulletin of the Brazilian Mathematical Society》2002,33(3):351-367
This primer provides a self-contained exposition of the case where spatial birth-and-death processes are used for perfect
simulation of locally stable point processes. Particularly, a simple dominating coupling from the past (CFTP) algorithm and
the CFTP algorithms introduced in [13], [14], and [5] are studied. Some empirical results for the algorithms are discussed.
Received: 30 June 2002 相似文献
8.
P. Adamson 《Optics & Laser Technology》2002,34(7):561-568
The differential reflection characteristics for ultrathin inhomogeneous dielectric film on absorbing substrate are investigated in the long-wavelength approximation. The obtained first-order expressions for differential reflectivity and changes in the ellipsometric angles caused by ultrathin layer are of immediate interest to the solution of the inverse problem. The method to determine the averaged values (not the realistic profile) of refractive index for inhomogeneous nanometric films are shown. The novel possibilities for determining the dielectric constant and thickness of nanoscale homogeneous films by the differential ellipsometric and reflectivity measurements are developed, and a simple method to estimate whether the nanometric film is homogeneous or not is also discussed. 相似文献
9.
A. A. Abramov S. V. Kurochkin 《Computational Mathematics and Mathematical Physics》2006,46(6):949-954
A new method for calculating the radial spheroidal functions of the first kind is proposed for the arguments that are greater than unity in modulus. A well-known representation of these functions is refined and used for this purpose. The constructs and the software implementation proposed in the paper provide an efficient tool for the calculation of the functions with a desired accuracy in a wide range of parameters. 相似文献
10.
An Nd:YAG laser-pumped periodically poled RbTiOAsO4 (PPRTA) optical parametric oscillator (OPO) near degeneracy is reported. At a pump power of 3.7 W, a net conversion efficiency of 43% was obtained. These crystals were found to be phase-matchable for the higher order quasi-phase-matched second-harmonic generation (SHG) in the visible range. Detailed analyses of the phase-matching properties for these processes were made by using the published Sellmeier and thermo-optic dispersion formulas. 相似文献