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91.
By adopting the convention that shared double bonds in polycyclic conjugated hydrocarbons contribute with one -electron and unshared ones with two -electrons, a partition of -electrons in each ring (-electron content, EC) can be obtained by averaging over all Kekulé structures, which are assumed to have equal weights. This affords a simple measure of local aromaticity that is comparable with other such local aromaticity indices in polycyclic benzenoids. 相似文献
92.
Equations have been derived from which the maximum sample size which may be loaded on a column without significantly affecting the performance may be calculated. It is shown that micro-packed columns can handle a sample which is as much as forty times larger than that which can be loaded onto wall-coated open tubular columns with comparable conditions. 相似文献
93.
The concept of crystalline module, that is, an unambiguously isolated, repeated quasi-molecular element, is introduced. This concept is more general than the concept of crystal lattice. The generalized modular approach allows extension of the methods and principles of crystallography to quasi-crystals, clusters, amorphous solids, and periodic biological structures. Principles of construction of aperiodic, nonequilibrium regular modular structures are formulated. Limitations on the size of icosahedral clusters are due to the presence of spherical shells with non-Euclidean tetrahedral tiling in their structure. A parametric relationship between the structures of icosahedral fullerenes and metal clusters of the Chini series was found. 相似文献
94.
E.?A.?CastroEmail author A.?P.?Toropova A.?A.?Toropov D.?V.?Mukhamedjanova 《Structural chemistry》2005,16(3):305-324
We examine the encoding of chemical structure of organic compounds by Labeled Hydrogen-Filled Graphs (LHFGs). Quantitative Structure-Property Relationships (QSPR) for a representative set of 150 organic molecules have been derived by means of the optimization of correlation weights of local invariants of the LHFGs. We have tested as local invariants Morgan extended connectivity of zero- and first order, numbers of path of length 2 (P2) and valence shells of distance of 2 (S2) associated with each atom in the molecular structure, and the Nearest Neighboring Codes (NNC). The best statistical characteristics for the Gibbs free energy has been obtained for the NNC weighting. Statistical parameters corresponding to this model are the following n = 100, r2 = 0.9974, s = 5.136 kJ/mol, F = 38319 (training set); n = 50, r2 = 0.9990, s = 3.405 kJ/mol, F = 48717 (test set). Some possible further developments are pointed out. 相似文献
95.
Jean Pascal Eloundou 《European Polymer Journal》2002,38(3):431-438
Dipolar relaxations in a reactive epoxy-amine system based on diglycidyl ether of bisphenol A with 4,4′-diaminodiphenylsulfone were studied with the Havriliak-Negami function. The system was cured isothermally at 140 °C using simultaneous kinetic and microdielectric studies.The relaxation time was calculated from the frequency fmax of the peak of the loss factor ε′′ versus frequency f. A linear relation exists between the logarithm of the relaxation time τ and the glass transition temperature Tg. Then, logτ follows the Di Benedetto equation revisited by Pascault and Williams allowing the prediction of the relaxation time τ during cure.The unrelaxed permittivity at high frequency εu, the relaxed or static permittivity εs and the skewness parameter β were found independent on the conversion or the curing time. The distribution parameter α decreases as curing time t increases. The difficulty of orientation of dipoles in the electric field due to vitrification is responsible of these behaviours. 相似文献
96.
A method is described for the simultaneous quantitative determination of monoamines and related compounds from urine and brain tissue samples in the pg-range, using a GC/MF instrument LKB-2091 provided with a multiple ion detection (MID) system and capillary columns. The simultaneous detection of “fingerprints” with fourteen and more compounds during one single GC run was achieved after the intoduction of “time gates” for the detection of the different characteristic masses. Several modifications to the LKB equipment permitted exact reproducibility of retention times, which is essential for the use of “time gates”. The detection of “fingerprints” with these acidic, basic and alcoholic substances was achieved by the extraction of the dried biological samples with silylating agents. 相似文献
97.
Letf(x,y) be a function of the vector variablesx R
n andy R
m. The grouped (variable) coordinate minimization (GCM) method for minimizingf consists of alternating exact minimizations in either of the two vector variables, while holding the other fixed at the most recent value. This scheme is known to be locally,q-linearly convergent, and is most useful in certain types of statistical and pattern recognition problems where the necessary coordinate minimizers are available explicitly. In some important cases, the exact minimizer in one of the vector variables is not explicitly available, so that an iterative technique such as Newton's method must be employed. The main result proved here shows that a single iteration of Newton's method solves the coordinate minimization problem sufficiently well to preserve the overall rate of convergence of the GCM sequence.The authors are indebted to Professor R. A. Tapia for his help in improving this paper. 相似文献
98.
Consider a simple random walk on
d
whose sites are colored black or white independently with probabilityq, resp. 1–q. Walk and coloring are independent. Letn
k
be the number of steps by the walk between itskth and (k+1) th visits to a black site (i.e., the length of itskth white run), and let
k
=E(n
k
)–q
–1. Our main result is a proof that (*) lim
k
k
d/2
k
= (1 –q)q
d/2 – 2(d/2)
d/2. Since it is known thatq
– 1
k
=E(n
1
n
k + 1 B) –E(n
1 B)E(n
k + 1 B), withB the event that the origin is black, (*) exhibits a long-time tail in the run length autocorrelation function. Numerical calculations of
k
(1k100) ind=1, 2, and 3 show that there is an oscillatory behavior of
k
for smallk. This damps exponentially fast, following which the power law sets in fairly rapidly. We prove that if the coloring is not independent, but is convex in the sense of FKG, then the decay of
k
cannot be faster than (*). 相似文献
99.
Ball-like molecules with strong dipoles (labels) were mixed with synthetic polyisoprene (IR305) in low concentrations (<1%) and measured dielectrically in the frequency range 10–2–107 Hz and the temperature range –70–0°C (glass relaxation region). Calorimetric measurements showed that this type of label has a plasticizing effect on the polymeric matrix. The dielectric measurements showed that these ball-like molecules relax through cooperative rotations with the polymeric segments and at the same relaxation frequency. In addition, the label molecules showed a high-frequency local relaxation process. The relaxation strength ratio of the local process (X
local) to the total relaxation strength of the label was found to be dependent on the volume as well as on the shape of the label. A comparison between the relaxation behaviors of the ball-and rod-like molecules, having the same volume, showed that the length of the label is also an important parameter for the determination of the local contribution as well as of the cooperative relaxation mechanism of the label. The label relaxation process is discussed in relation to the molecular packing of the host polymer. 相似文献
100.
The gas chromatographic separation of the components of a complex mixture of industrial solvents, not possible on a single stationary phase owing to coelution of some of the compounds, has been achieved on two serially connected wide bore capillary columns of different polarity. The analysis of a mixture of twenty five compounds was optimized using the serial gas chromatography theory of Purnell and Williams. The capacity factors of sample components measured with the two columns coupled in series were found to agree with those predicted by theory, regardless of the order in which they were connected. 相似文献