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951.
Several sophisticated methods to solution of symmetry specified enumeration problems are available in the modern literature.
In this paper we propose a simple technique that allows one to manually compute the exact numbers of fixed-symmetry derivatives
for a given structure either with inclusion or ignoring the substitution patterns. The basic idea of the method suggested
consists in the derivation of Pólya-like cycle indices for the automorphism groups of specially constructed orbit partition
graphs; the expansion of these indices and subsequent simple calculations result in the desired numbers of substituted derivatives
with achiral substituents. Limitations of the new technique (and a method suggested earlier) depend on the relevance of the
orbit partitions for particular subgroups of the point symmetry group. For illustration purposes, the results obtained for
the prismane (D
3h
) and adamantane (T
d
) structures are discussed. In the former case the numbers of substituted derivatives can be found for all subgroups of the
D
3h
group, whereas in the latter case these numbers can be determined for eight out of eleven subgroups of the T
d
point symmetry group.
This work is based on the text of the lecture presented by the authors at the 5th All-Russia Conference on Molecular Modeling
(Moscow, April 2007). The paper deals with the methodology and detailed treatment of applied aspects related to solution of
enumeration problems for substituted derivatives with prescribed symmetry groups. Unlike the known methods of symmetry specified
enumeration, the technique suggested is simple enough and may be regarded as generalization of the Pólya methodology, which
is widely used by chemists.
Published in Russian in Izvestiya Akademii Nauk. Seriya Khimicheskaya, No. 2, pp. 227–245, February, 2008. 相似文献
952.
Taking both the heterogeneous catalytic processes, including the surface formation of particles with excited internal degrees of freedom, and the processes of multicomponent diffusion and heat transfer in the MESOX apparatus fully into account makes it possible to obtain a recombination coefficient and an accommodation coefficient of the oxygen-atoms-on-quartz recombination energy which are in good agreement with the experimental data. The heterogeneous catalysis model constructed can be used effectively for predicting the heat fluxes to the surface of reentry vehicles on their entry into the Earth’s atmosphere. 相似文献
953.
Guey‐Sheng Liou Hung‐Yi Lin Yu‐Lun Hsieh Yi‐Lung Yang 《Journal of polymer science. Part A, Polymer chemistry》2007,45(21):4921-4932
N‐(4‐nitrophenyl)‐4′,4″‐bisformyl‐diphenylamine was synthesized from N‐(4‐nitrophenyl)‐diphenylamine by the Vilsmeier‐Haack reaction. Soluble aromatic poly(azomethine)s (PAMs) were prepared by the solution polycondensation of N‐(4‐nitrophenyl)‐4′,4″‐bisformyl‐diphenylamine and aromatic diamine in N‐methyl‐2‐pyrrolidone (NMP) at room temperature under reduced pressure. All the PAMs are highly soluble in various organic solvents, such as N,N‐dimethylacetamide (DMAc), chloroform (CHCl3), and tetrahydrofuran (THF). Differential scanning calorimetry (DSC) indicated that these PAMs had glass‐transition temperatures (Tgs) in the range of 170–230 °C, and a 10% weight‐loss temperatures in excess of 490 °C with char yield at 800 °C in nitrogen higher than 60%. These PAMs in NMP solution showed UV‐Vis charge‐transfer (CT) absorption at 405–421 nm and photoluminescence peaks around 462–466 nm with fluorescence quantum efficiency (ΦF) 0.10–0.99%. The highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energy levels of these PAMs can be determined from cyclic voltammograms as 4.86–5.43 and 3.31–3.34 eV, respectively. © 2007 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem 45: 4921–4932, 2007 相似文献
954.
Molar extinction coefficients of aqueous solutions of some organic compounds, viz. formamide (CH3NO),N-methylformamide (C2H5NO),NN-dimethylformamide (C3H7NO),NN-dimethylacetamide (C4H9NO), 1,4-dioxane (C4H8O24), succinimide (C4H5NO2) and solutions of acetamide (C2H5NO) and benzoic acid (C7H6O2) in 1,4-dioxane (C4H8O2) have been determined by narrow beam γ-ray transmission method at 81, 356, 511, 662, 1173 and 1332 keV. The experimental
values of mass attenuation coefficients of these compounds have been used to calculate effective atomic numbers and electron
densities. The additivity rule earlier used for aqueous solution has been extended to non-aqueous (1,4-dioxane) solutions. 相似文献
955.
Multiwalled carbon nanotubes were modified by carboxy groups. Four independent methods for the determination of the degree
of functionalization of the surface were proposed: 13C NMR spectroscopy, thermogravimetry, titrimetry, and fluorimetry. The first two methods show the total content of carboxy
groups in the sample, and the latter two methods give information about the content of the surface groups only.
Published in Russian in Izvestiya Akademii Nauk. Seriya Khimicheskaya, No. 2, pp. 291–295, February, 2008. 相似文献
956.
R. W. Home 《Physics in Perspective (PIP)》2005,7(4):473-490
I survey highlights of the practice of physics and allied sciences in Melbourne,Australia, from the 1850s, soon after Europeans
first settled in the area, to the present. I note recognizable sites of past and current physical-science activity that may
be visited, as well as exhibits of historic items of physics apparatus. I trace the role of physics, in the course of a century
and a half, in the evolution of a pioneering settlement into a large city embedded in a modern industrial economy. 相似文献
957.
给出模糊半群上的模糊同余的概念,并进一步研究它的一些基本代数性质。同时研究带有模糊半群上的模糊同余扩张性质(FCEPF)的半群类,得到一个半群有模糊半群上的模糊同余扩张性质、有模糊同余扩张性质(FCEP)、有同余扩张性质(CEP)三个条件是等价的。 相似文献
958.
Periodica Mathematica Hungarica - Let X 1,X 2,... be a sequence of independent and identically distributed random variables, and put % MATHTYPE!MTEF!2!1!+-%... 相似文献
959.
960.
In this paper an automatic technique for handling discontinuous IVPs when they are solved by means of adaptive Runge–Kutta codes is proposed. This technique detects, accurately locates and passes the discontinuities in the solution of IVPs by using the information generated by the code along the numerical integration together with a continuous interpolant of the discrete solution. A remarkable feature is that it does not require additional information on the location of the discontinuities. Some numerical experiments are presented to illustrate the reliability and efficiency of the proposed algorithms. 相似文献