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11.
A three-dimensional quasiclassical trajectory study of the dynamics of the light atom transfer reaction O(3P) + HCl(ν=0)→ OH + Cl was carried out employing two LEPS potential energy surfaces (I and II). Attention was focused mainly on three-dynamical properties; the oscillatory behavior of partial cross sections as a function of collision energy; the rotational excitation of the products; and the influence of reagent rotation on reactivity. Distinct differences were found between surfaces I and II with respect to these properties. The examination of individual trajectories indicated that there is a significant difference in the nature of these surfaces. While surface I is governed by weak repulsive forces, surface II is governed by strong attractive forces which tend to direct the reactants toward a collinear geometry. The present results confirm conclusions reached from an earlier study of the reaction Cl+HCl→ClH+Cl concerning correlations between dynamical properties and features of potential energy surfaces. For surfaces of the type that we termed HREP, since they are of repulsive nature and they lead to highly rotationally excited products, no significant oscillations of partial cross sections are obtained and reagent rotation promotes the reaction. On the other hand, for surfaces of the type that we termed COLD (collinearly directing), since they tend to direct the reactants toward a collinear geometry and form rotationally “cold” products, significant oscillations of partial cross sections are obtained and reagent rotation causes a decline in reactivity. 相似文献
12.
本文主要结果如下:(1)证明了两个自由模及是半线性同构当且仅当EndF与EndG是严格的环同构(见定义1)。(2)用不同方法证明并推广了1985年Bolla用范畴方法来描述EndF与EndG之间的环同构。(3)1962年Wolfson定理是我们的推论。 相似文献
13.
P. R. Latthe P. S. Shinge Bharati V. Badami P. B. Patil S. N. Holihosur 《Journal of Chemical Sciences》2006,118(3):249-256
3-[4-(Azidocarbonyl)]phenylsydnone (2) obtained from 3-(4-hydrazinocarbonyl) phenylsydnone (1) on Curtius rearrangement with alcohols, water and amines afforded the corresponding carbamates (3a-h), 4,4′-(sydnone-3-yl) diphenyl urea (4) and 4-(heterocyclyl)phenyl ureas (5a-l). Compounds (5a-l) on one-pot ring conversion yielded the 1,3,4-oxadiazolin-2-one derivatives (6a-l), which on reaction with N2H4 gave the 4-amino-1,2,4-triazolin-3-ones (7a-l). All these compounds exhibited moderate antimicrobial activity against the few microbes tested. The carbamates have been
found to be more toxic against fourth instar larvae ofAedes aegypti, in particular, then-butyl derivative (3e). 相似文献
14.
A homologous series of azomesogens, 2″-[4-(4′-n-alkoxybenzoyloxy)-2-chlorophenylazo] naphthalenes, with lateral chloro groups was synthesised. All the homologues synthesized
exhibit enantiotropic nematic mesophase. The mesomorphic properties of the present series are compared with other structurally
related series to evaluate the effect of lateral chloro group and its position on mesomorphism
This paper was presented at the 10th National Conference on Liquid Crystals held at Bangalore, India during 9–11 October 2003. 相似文献
15.
We show that, in dimensions equal or greater than three, classical strings do not join or split. This is part of a no-interaction theorem that is also proved. The quantum theory is considered. 相似文献
16.
Summary Using a saturated non-boiling hydrocarbon mixture, the influence of two parameters on the results of field ionization mass spectrometry (FI-MS) measurements was studied: (a) the potential difference between the FI emitter and the counterelectrode; (b) the emitter temperature.Variation of the potential difference had only a minor effect on the average molecular mass measured and had no evident effect on the relative ring number distribution in the sample. In contrast, when the emitter temperature was increased, higher average molecular masses were recorded. Moreover, the average molecular masses shifted to higher ring numbers. In order to control the relationship between the described influences during mixture analysis, measuring instructions have been developed that enable the quantitative analysis of unknown saturated samples. However, average molecular mass of the mixture must be known.
Entwicklung einer quantitativen FI-MS-Methode zur Charakterisierung von gesättigten hoch- und nichtsiedenden Kohlenwasserstoffgemischen相似文献
17.
K. C. Kumara Swamy E. Balaraman M. Phani Pavan N. N. Bhuvan Kumar K. Praveen Kumar N. Satish Kumar 《Journal of Chemical Sciences》2006,118(6):495-501
The diversity of products in the reaction of diethyl azodicarboxylate (DEAD)/diisopropyl azodicarboxylate (DIAD) and activated
acetylenes with PIII compounds bearing oxygen or nitrogen substituents is discussed. New findings that are useful in understanding the nature
of intermediates involved in the Mitsunobu reaction are highlighted. X-ray structures of two new compounds (2-t-Bu-4-MeC6H3O)P (μ-N-t-Bu)2P+[(NH-t-Bu)N[(CO2]-i-Pr)(HNCO2-i-Pr)]](Cl-)(2-t-Bu-4-MeC6H3OH)(23)and [CH2(6-t-Bu-4-Me-C6H2O)2P(O)C(CO2Me)C-(CO2Me)CClNC(O)Cl] (33) are also reported. The structure of23 is close to one of the intermediates proposed in the Mitsunobu reaction. 相似文献
18.
We present all-atom molecular dynamics simulations ofn-hexane on the basal plane of graphite at monolayer and multilayer coverages. In keeping with experimental data, we find the
presence of ordered adsorbed layers both at single monolayer coverage and when the adsorbed layer coexists with excess liquid
adsorbate. Using a simulation method that does not impose any particular periodicity on the adsorbed layer, we quantitatively
compare our results to the results of neutron diffraction experiments and find a structural transition from a uniaxially incommensurate
lattice to a fully commensurate structure on increasing the coverage from a monolayer to a multilayer. The zig-zag backbone
planes of all the alkane molecules lie parallel to the graphite surface at the multilayer coverage, while a few molecules
are observed to attain the perpendicular orientation at monolayer coverage.
Dedicated to Professor C N R Rao on his 70th birthday 相似文献
19.
研究了Fe(acac)3-Al(i-Bu)3-8-羟基喹啉(acac=乙酰丙酮)催化体系催化丙烯酸丁酯(BA)聚合,考察了聚合规律,用凝胶渗透色谱研究了聚合物分子量和分子量分布.动力学研究表明聚合反应对单体浓度呈一级关系,表观活化能为13.9kJ/mol. 相似文献
20.
R. Pizzoferrato L. Lagonigro T. Ziller A. Di Carlo R. Paolesse F. Mandoj A. Ricci C. Lo Sterzo 《Chemical physics》2004,300(1-3):217-225
We study the infrared emission at 1.54 μm of an organolanthanide complex, Er(III)-tetraphenylporphyrin [Er(TPP)acac], both as a result of direct optical excitation and via energy transfer from host π-conjugate polymers of type poly(arylene–ethynylene) [PAE]. In the first case, the emission of the neat complex is characterized in inert transparent materials and a value of the quantum yield at 1.54 μm φIR=4×10−4 is measured. Then, fluorescence resonance transfer is investigated in blends of Er(TPP)acac with PAEs by monitoring the quenching of the polymer fluorescence along with the enhancement of both the visible emission of the ligand and the near-infrared band of Er3+. These different procedures allow a detailed analysis of the transfer efficiency within a specific implementation of the Förster model for polymeric donors. The experimental values of the critical radius R0, ranging from 1.3 to 2.5 nm for the different blends, are in good agreement with theory for a wide interval of the physical and spectroscopic parameters. This suggests that other mechanisms for excitation transfer do not play a significant role in these materials. 相似文献