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991.
992.
The essential features (geometries of the minima and of the saddle points, energy barriers) of the potential energy surface of the four hydrides YXH4 mentioned in the title have been determined with two basis sets, of minimal and DZ quality respectively. The importance of the different extent of the deformation of the XH4 group in the different structures of the four hydrides is brought out and discussed. The aspects of charge distribution and bonding are examined drawing on population analysis, comparison of the electrostatic molecular potentials and decomposition of the interaction energy (this last referred to the Y+ + XH
4
–
YXH4 process). The capability of XH3 in effecting the etherolytic disruption of the Y-H bond is finally brought out. 相似文献
993.
The selectivity of a column system, S, defined by equation 28, includes a variation coefficient (β) of plate number with capacity ratio which has a large influence on the peak capacity, as shown in Fig. 18. Some typical chromatograms are given. In order to predict S for a column system from Kovat's Index, equations 40 and 41 are given to calculate the constant of the carbon number rule for squalane at different temperatures or for different stationary phases. The specific retention value of heptane on squalane at different temperatures can be calculated from equation 42. The nonpolarity index, defined by equation 43, was used to calculate the retention value of heptane on various stationary phases. In liquid chromatography, the order of elution may be reversed by changing the composition of the eluent on the same chemically bonded silica (manufactured in China). The linear relations between the log retention values of different kinds of solutes or of a single solute on the silicas of different surface areas when using the same eluent are given. 相似文献
994.
The kinetics of ion exchange between Ca2 , Mg2 , Co(Ⅱ), Cu(Ⅱ),Ni(Ⅱ), Fe(Ⅲ), y3 or Sm3 , respectively, in 0.50 mol/L HC1 and H on macrorecticular sulfonic ion exchange resin and the kinetics of the same reactions (M -H exchange) when Mn(Ⅱ) coexisted in resin phase as accelerating ion were studied. The accelerating effect manifested and its rule are consistent with the accelerating effect theory based on the concept concerned with adsorption electrical double layer which has been suggested in a previous paper published. 相似文献
995.
关于《高聚物的结构与性能》课的教学主线 总被引:1,自引:5,他引:1
关于《高聚物的结构与性能》课的教学主线何平笙(中国科学技术大学材料科学与工程系,合肥,230026)《高聚物的结构与性能》课,许多院校也称之为《高分子物理》课。顾名思义,是包括以高聚物为对象的全部物理学内容的课程,往往给人以内容庞杂的印象。加之该学科... 相似文献
996.
Shigeru Arimoto 《Journal of mathematical chemistry》2007,41(3):231-269
The present article is the first part of a series devoted to extending the Repeat Space Theory (RST) to apply to carbon nanotubes
and related molecular networks. Four key problems are formulated whose affirmative solutions imply the formation of the initial
investigative bridge between the research field of nanotubes and that of the additivity and other network problems studied
and solved by using the RST. All of these four problems are solved affirmatively by using tools from the RST. The Piecewise
Monotone Lemmas (PMLs) are cornerstones of the proof of the Fukui conjecture concerning the additivity problems of hydrocarbons.
The solution of the fourth problem gives a generalized analytical formula of the pi-electron energy band curves of nanotube
(a, b), with two new complex parameters c and d. These two parameters bring forth a broad class of analytic curves to which the PMLs and associated theoretical devices apply.
Based on the above affirmative solutions of the problems, a central theorem in the RST, called the asymptotic linearity theorem
(ALT) has been applied to nanotubes and monocyclic polyenes. Analytical formulae derived in this application of the ALT illuminate
in a new global context (i) the conductivity of nanotubes and (ii) the aromaticity of monocyclic polyenes; moreover an analytical
formula obtained by using the ALT provides a fresh insight into Hückel’s (4n+2) rule. The present article forms a foundation of the forthcoming articles in this series.
The present series of articles is closely associated with the series of articles entitled ‘Proof of the Fukui conjecture via
resolution of singularities and related methods’ published in the JOMC. 相似文献
997.
The morphology and crystal structure of poly(p-phenylene terephthalate) (PPT), prepared by confined thin film melt (CTFMP) and solution (CTFSP) and bulk solution polymerization, were characterized by transmission electron microscopy, electron diffraction and molecular modeling. The unit cell is monoclinic (P21/a space group) with parameters a =7.89, b = 5.49, c =12.65 A α= γ= 90°,β= 100.33°, density = 1.48 g/cm3, the a, b andβ values differing slightly from those reported previously in the literature. A degree of variation in relative intensities of hk0 reflections in, apparently, untilted [001] ED patterns was observed from a given sample, suggesting some variation in molecular packing. ED evidence was found for a second phase, with [001] appearing the same as for phase Ⅱ of the related poly(p-oxybenzoate) (PpOBA)polymer. CTFMP crystals polymerized above 220°C (up to 370°C) and CTFSP crystals polymerized at 300°C consisted of lamellae 100-200 A thick. 相似文献
998.
999.
In this paper, the synthesis of a crosslinkable co-polymer containing new push-pull arylethynyl zinc porphyrins is described. The synthesis of porphyrin chromophores, analogous to Therien's porphyrin (J. Am. Chem. Soc.1996, 118, 1497-1503) functionalized with a methacrylic polymerizable group and a carboxylic acid crosslinking group was achieved with a new synthetic procedure leading to a higher overall yield compared to what was previously reported in the literature for similar and simpler structures. Radical copolymerization of the porphyrin chromophore with glycidyl methacrylate has then been carried out with success. This work opens a perspective on the possibility to integrate porphyrinic chromophore with high first-order molecular quadratic hyperpolarizability coefficient in opto-electronic devices. 相似文献
1000.
Stefan Müllegger Kathrin H?nel Thomas Strunskus Christof W?ll Adolf Winkler 《Chemphyschem》2006,7(12):2552-2558
Near-edge X-ray absorption fine structure (NEXAFS) spectroscopy has been applied to reveal the molecular arrangement of ultrathin oligophenyl films [p-quaterphenyl (4P) and p-hexaphenyl (6P)] on Au(111). In the half-monolayer films the molecules lie flat on the surface but still have a considerable inter-ring twist of 30 degrees -40 degrees , similar to the gas-phase conformation. In the saturated monolayer film the second half of the molecules is side-tilted by an angle of less than 66 degrees with respect to the surface. This arrangement is already similar to that in bulk net planes of thicker films parallel to the surface, that is, the 4P(211) and 6P(21-3) planes, respectively. 相似文献