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21.
Interatomic distances in the transition state were estimated for the reactions of radical abstraction: H· + H2, H· + HCl, H· + CH4, N·H2 + NH3, HO· + H2O, HO2
· + HOOH, and C·H3 + SiH4. The calculation was performed by the quantum-chemical density functional method or coupled clusters method (QCH), as well as by the methods of intersecting parabolas (IPM) and Morse curves (IMM), using experimental data (activation energies and reaction enthalpies). The results of the latter two methods are close to the quantum-chemical calculation and differ only by the increment a: r(IPM or IMM) = a + r(QCH), where a = –4.5·10–12 m for IPM and a = +1.9·10–12 m for IMM. 相似文献
22.
Muhammad Ilyas Sarwar Sonia Zulfiqar Zahoor Ahmad 《Colloid and polymer science》2007,285(15):1733-1739
Fluoro-aramid-based sol/gel-derived nanocomposites were synthesized by condensing a mixture of 4,4′-(hexafluoro-isopropylidene)dianiline
and 1,3-phenylenediamine with terephthaloylchloride (TPC) in dimethylacetamide. TPC was added in slight excess to produce
amide chains with carbonyl chloride end groups and then replaced with alkoxy groups using aminophenyltrimethoxysilane to develop
bonding with the silica network. Mechanical, dynamic mechanical thermal, water absorption and morphological measurements were
carried out on the thin hybrid films. Increase in the tensile strength and modulus was observed as compared to pristine polyamide.
The thermal decomposition temperature was found in the range of 400–500 °C. The water absorption was found to be reduced with
higher silica content. The glass transition temperature and the storage moduli increased with increasing silica concentration.
The maximum increase in the T
g value (345 °C) was observed with 20 wt% silica. Scanning electron microscopy revealed the uniform distribution of silica
in the matrix with an average particle size ranging from 8 to 50 nm. 相似文献
23.
Solid-state nanopore in analytical chemistry has developed rapidly in the 1990s and it is proved to be a versatile new tool for bioanalytical chemistry. This review focuses on the analysis of ions and small molecules with nanopores including nanopipettes, polymer film nanopores, Si3N4 nanopores, graphene nanopores, MoS2 nanopores and MOFs. 相似文献
24.
25.
摘要运用多参考微扰理论(Multireference MΦller-Plesset theory)计算了SSCH3垂直激发能及其S-C与S-S两种断键方式的绝热(Adiabatic)与非绝热(Diabatic)的基态和激发态势能曲线, 研究了在193nm激光作用下SSCH3的光解离过程, 理论计算值与实验值相符. 相似文献
26.
Harro Lentz Ernst Ulrich Franck 《Angewandte Chemie (International ed. in English)》1978,17(10):728-730
Liquid or dense supercritical ammonia has been suggested as an extraction fluid. It is indeed good solvent for very different classes of compounds, as can be seen from phase diagrams. Such diagrams for binary systems of ammonia and hydrocarbons are presented and discussed on the basis of their critical curves. Apparatus and methods for the measurement of phase equilibria and equation of state data of fluid mixtures at high pressure are described. 相似文献
27.
28.
As an alternative to acid pretreated UCON and FFAP capillaries for the analysis of wide-boiling free fatty acid mixtures, OV-1 : FFAP phase mixtures were used on high-temperature silylated inert glass capillary columns. The HETP-carrier gas velocity curves, peak asymmetry factors, coating efficiency, gas phase and stationary phase contributions to the mass transfer resistance were determined for various OV-1 : FFAP ratios. Mixed-phase capillaries showed optimum performance at a 2 : 1 OV-1 : FFAP ratio. The thermal and long-term stability of OV-1-stabilized FFAP columns surpassed those of the UCON and pure FFAP reference column used. 相似文献
29.
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
30.
The origin of the elastic inconsistency ofdaf, mas andgtf models for non-cubic solids and the failure of their force constants to comply with all the rotational invariance conditions
are analysed by resolving the atomic displacements of face-centred tetragonal indium along three mutually perpendicular directions.
It is shown that a lattice dynamical model suffers from these deficiencies as a consequence of its neglect of three-body interactions
as well as the mixed neighbour interactions associated with the angular forces, while thecgw model which incorporates both these interactions is elastically consistent and its potential energy rotationally invariant.
The degree of equivalence that exists among the force constants ofdaf, mas, gtf andcgw models, the distortions introduced by the elastic inconsistency into the phonon dispersion curves of fct indium as well as
the consequences of imposing the rotational invariance conditions on the force constants of a lattice dynamical model are
discussed. 相似文献