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11.
Ivan Horvath Viera Luptakova 《Journal of inclusion phenomena and macrocyclic chemistry》1991,11(3):257-265
Benzothiazolium compounds exhibit pronounced antimicrobial activities and stimulation effects on plant growth. When applied to fields they can pollute soil colloids. In contact with the soil they can potentially interact with a clay fraction giving rise to clay organocomplexes. Model intercalation complexes were prepared using monoionic montmorillonite and a variety of water-soluble benzothia zolium salts. It was found that the adsorption into the silicate interlayer space proceeds via a cation exchange process. Substantial differences were observed in the extent of the reaction between non-substituted andN-substituted species. The sulphur atoms present in the benzothiazolium molecules repel the surface oxygen atom: this is considered to be the factor responsible for prevention of insertion of the guest cations perpendicular to the layers. 相似文献
12.
Ivica ?ilovi Dubravka Matkovi‐alogovi Ivan Kos Mladen Biru Milena Jadrijevi‐Mladar Taka
《Acta Crystallographica. Section C, Structural Chemistry》2007,63(1):o45-o47
In the crystal structures of two cyclic trihydroxamic acid derivatives containing the same substructure unit, viz. 1,3,5‐trihydroxy‐1,3,5‐triazinane‐2,4,6‐trione dihydrate, C3H3N3O6·2H2O, (I), and 1,3,5‐benzyloxy‐1,3,5‐triazinane‐2,4,6‐trione, C24H21N3O6, (II), there is no significant difference in the geometric parameters. In (I), there are 11 hydrogen bonds of the O—H⋯O type interconnecting the molecules in a three‐dimensional network, while in (II) there are only two weak C—H⋯O hydrogen bonds. The results of IR spectroscopic analysis are in good agreement with the crystallographic study. 相似文献
13.
A separation of the vibrational-electronic Hamiltonian in crude representation is presented. The separation is done in the following way: first we quantize only the electronic states on the unperturbed Hamiltonian level, then using the perturbation theory, we treat the terms where we have electronic operators to obtain new harmonic potential energy. Then we quantize a-posteriori the nuclear motion and as a result the only perturbation term is due to anharmonicity. 相似文献
14.
Ivan Gutman Sabina Gojak Niko Radulovi? Boris Furtula 《Monatshefte für Chemie / Chemical Monthly》2006,46(2):277-284
In a recent work it was demonstrated that in linear hexagonal chains the distribution of π-electrons into rings (as computed
by means of the Randić–Balaban method) is uniform, irrespective of the nature of the terminal fragments. We now establish that an analogous, yet somewhat
more complex, uniformity in the π-electron distribution exists also in double linear hexagonal chains, as well as in some
other benzenoid systems. 相似文献
15.
One of the central problems in the theory of ordered sets is to describe the orientations of the covering graph of an ordered set. We show that the particular operation called inversion, together with the classical constructions of retraction and product, provide a context for the classification of all such orientations.
AMS subject classifications (1980). 06A10, 05C75, 05C20. 相似文献
16.
Some features of the propagation of one-soliton successions in the third order dispersion region are presented for the case where the phase difference between adjacent pulses is rads. We show that this considerably improves the stability of the pulses in the zero-dispersion region. Walk-off can be diminished by increasing the number of pulses in the succession. These features may help optimize the bandwidth of non-linear fibre communication links. 相似文献
17.
A new algorithm/program has been elaborated for simultaneous processing of different sets of vapour–liquid equilibrium data. The program was tested with six binary hexane + isomeric pentanol systems, each of them measured at three different isobaric conditions and one isothermal system of tert-butyl-methyl-ether + 2-methyl-2-propanol measured at three different temperatures. The correlation uses the maximum likelihood method, taking into account real behaviour of vapour phase. The parameters obtained are valid within the whole temperature range of the data, and are consistent in comparison with those obtained from individual correlations of isobars or isotherms. Results are presented for the Wilson and NRTL equations. 相似文献
18.
Oleinikova A Smolin N Brovchenko I Geiger A Winter R 《The journal of physical chemistry. B》2005,109(5):1988-1998
The formation of spanning hydrogen-bonded water networks on protein surfaces by a percolation transition is closely connected with the onset of their biological activity. To analyze the structure of the hydration water at this important threshold, we performed the first computer simulation study of the percolation transition of water in a model protein powder and on the surface of a single protein molecule. The formation of an infinite water network in the protein powder occurs as a 2D percolation transition at a critical hydration level, which is close to the values observed experimentally. The formation of a spanning 2D water network on a single rigid protein molecule can be described by adapting the cluster analysis of conventional percolation studies to the characterization of the connectivity of the hydration water on the surface of finite objects. Strong fluctuations of the surface water network are observed close to the percolation threshold. Our simulations also furnish a microscopic picture for understanding the specific values of the experimentally observed hydration levels, where different steps of increasing mobility in the hydrated powder are observed. 相似文献
19.
Extremal hexagonal chains 总被引:6,自引:0,他引:6
Ivan Gutman 《Journal of mathematical chemistry》1993,12(1):197-210
Some extremal properties of the linear chainL
h ofh hexagons are pointed out. In the class of all hexagonal chains withh hexagons,L
h has minimumK,Z andx
1 values, as well as maximum W and values;K = number of perfect matchings,Z = number of independent edge sets (Hosoya index),x
1 = largest graph eigenvalue,W = Wiener index, = number of independent vertex sets (Merrifield-Simmons index). The extremality ofL
h with respect toZ, andx
1 is demonstrated here for the first time.Dedicated to Frank Harary, teacher, inspirer and friend, pioneer, champion and proprietor of graph theory, on the occasion of his 70th birthday. 相似文献
20.