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排序方式: 共有343条查询结果,搜索用时 15 毫秒
1.
Tomislav Došlić 《Journal of mathematical chemistry》2007,41(3):217-229
A global forcing set in a simple connected graph G with a perfect matching is any subset S of E(G) such that the restriction of the characteristic function of perfect matchings of G on S is an injection. The number of edges in a global forcing set of the smallest cardinality is called the global forcing number
of G. In this paper we prove several results concerning global forcing sets and numbers of benzenoid graphs. In particular, we
prove that all catacondensed benzenoids and catafused coronoids with n hexagons have the global forcing number equal to n, and that for pericondensed benzenoids the global forcing number is always strictly smaller than the number of hexagons. 相似文献
2.
Tomislav Došlić 《Journal of mathematical chemistry》1998,24(4):359-364
Couting perfect matchings in graphs is a very difficult problem. Some recently developed decomposition techniques allowed us to estimate the lower bound of the number of perfect matchings in certain classes of graphs. By applying these techniques, it will be shown that every fullerene graph with p vertices contains at least p/2+1 perfect matchings. It is a significant improvement over a previously published estimate, which claimed at least three perfect matchings in every fullerene graph. As an interesting chemical consequence, it is noted that every bisubstituted derivative of a fullerene still permits a Kekulé structure. 相似文献
3.
Tomislav P. Živković 《Theoretical chemistry accounts》1988,73(2-3):207-219
A new method for the calculation of bond orders in alternant hydrocarbons is presented. The method requires a summation over the contributions of various superposition diagrams. Quantitatively, the method is almost as reliable as PPP, and due to its simplicity it can be used for fast and relatively accurate calculation of bond orders. In addition some simple rules are derived, which in many cases can be used to predict the signs of bond orders between nonbonded atoms.Dedicated to Professor J. Koutecký on the occasion of his 65th birthdayResearch supported by the Robert A. Welch Foundation of Houston, Texas 相似文献
4.
A nickel-catalyzed alkylation of succinic and glutaric anhydrides with alkyl- and arylzinc reagents has been developed. A dramatic olefin effect has been investigated resulting in the identification of several styrene-based promoters which show pronounced enhancements in reaction rate. The substrate scope with respect to electrophilic and nucleophilic coupling partners has been examined and found to be remarkably broad, allowing for rapid introduction of molecular complexity through the use of functionalized coupling partners. Regioselective alkylation of an unsymmetrical succinic anhydride and a profound effect of pendent coordinating olefins on reaction rate suggest a mechanism involving discrete oxidative addition of the nickel complex into the cyclic anhydride followed by a transmetalation event. 相似文献
5.
Optimization of artificial neural networks used for retention modelling in ion chromatography 总被引:1,自引:0,他引:1
Srecnik G Debeljak Z Cerjan-Stefanović S Novic M Bolancab T 《Journal of chromatography. A》2002,973(1-2):47-59
The aim of this work is the development of an artificial neural network model, which can be generalized and used in a variety of applications for retention modelling in ion chromatography. Influences of eluent flow-rate and concentration of eluent anion (OH-) on separation of seven inorganic anions (fluoride, chloride, nitrite, sulfate, bromide, nitrate, and phosphate) were investigated. Parallel prediction of retention times of seven inorganic anions by using one artificial neural network was applied. MATLAB Neural Networks ToolBox was not adequate for application to retention modelling in this particular case. Therefore the authors adopted it for retention modelling by programming in MATLAB metalanguage. The following routines were written; the division of experimental data set on training and test set; selection of data for training and test set; Dixon's outlier test; retraining procedure routine; calculations of relative error. A three-layer feed forward neural network trained with a Levenberg-Marquardt batch error back propagation algorithm has been used to model ion chromatographic retention mechanisms. The advantage of applied batch training methodology is the significant increase in speed of calculation of algorithms in comparison with delta rule training methodology. The technique of experimental data selection for training set was used allowing improvement of artificial neural network prediction power. Experimental design space was divided into 8-32 subspaces depending on number of experimental data points used for training set. The number of hidden layer nodes, the number of iteration steps and the number of experimental data points used for training set were optimized. This study presents the very fast (300 iteration steps) and very accurate (relative error of 0.88%) retention model, obtained by using a small amount of experimental data (16 experimental data points in training set). This indicates that the method of choice for retention modelling in ion chromatography is the artificial neural network. 相似文献
6.
7.
Tomislav P. Živković 《Journal of mathematical chemistry》2002,32(1):39-71
Interaction of quantum system S
a
described by the generalised × eigenvalue equation A|
s
=E
s
S
a
|
s
(s=1,...,) with quantum system S
b
described by the generalised n×n eigenvalue equation B|
i
=
i
S
b
|
i
(i=1,...,n) is considered. With the system S
a
is associated -dimensional space X
a
and with the system S
b
is associated an n-dimensional space X
n
b
that is orthogonal to X
a
. Combined system S is described by the generalised (+n)×(+n) eigenvalue equation [A+B+V]|
k
=
k
[S
a
+S
b
+P]|
k
(k=1,...,n+) where operators V and P represent interaction between those two systems. All operators are Hermitian, while operators S
a
,S
b
and S=S
a
+S
b
+P are, in addition, positive definite. It is shown that each eigenvalue
k
i
of the combined system is the eigenvalue of the × eigenvalue equation
. Operator
in this equation is expressed in terms of the eigenvalues
i
of the system S
b
and in terms of matrix elements
s
|V|
i
and
s
|P|
i
where vectors |
s
form a base in X
a
. Eigenstate |
k
a
of this equation is the projection of the eigenstate |
k
of the combined system on the space X
a
. Projection |
k
b
of |
k
on the space X
n
b
is given by |
k
b
=(
k
S
b
–B)–1(V–
k
P})|
k
a
where (
k
S
b
–B)–1 is inverse of (
k
S
b
–B) in X
n
b
. Hence, if the solution to the system S
b
is known, one can obtain all eigenvalues
k
i
} and all the corresponding eigenstates |
k
of the combined system as a solution of the above × eigenvalue equation that refers to the system S
a
alone. Slightly more complicated expressions are obtained for the eigenvalues
k
i
} and the corresponding eigenstates, provided such eigenvalues and eigenstates exist. 相似文献
8.
Zusammenfassung Die unter katalytischer Wirkung von Quecksilber(II)ionen ablaufende Umsetzung von Ferrocyanid zu Berlinerblau wurde als quantitative kolorimetrische Methode zur Bestimmung von Quecksilber(II) in Konzentrationen von 5 bis 50g/ml ausgearbeitet.
Summary The partial oxidation of ferrocyanide to Prussian blue accomplished under the catalytic action of mercury(II) ions has been developed into a quantitative method for the determination of mercury(II) in concentrations of 5 to 50g/ml.
Résumé L'oxydation partielle du ferrocyanure en bleu de Berlin sous l'influence catalytique des ions Hg(II) a été mise au point comme méthode de dosage des ions Hg(II) à des concentrations de 5 à 50g/ml.相似文献
9.
Tomislav Bali Marija Paurevi Marta Po
kaj Martina Medvidovi-Kosanovi Dominik Goman Aleksandar Szchenyi Zsolt Preisz Sndor Kunsgi-Mt 《Molecules (Basel, Switzerland)》2022,27(12)
The century-old, well-known odd–even effect phenomenon is still a very attractive and intriguing topic in supramolecular and nano-scale organic chemistry. As a part of our continuous efforts in the study of supramolecular chemistry, we have prepared three novel aromatic alcohols (1,2-bis[2-(hydroxymethyl)phenoxy]butylene (Do4OH), 1,2-bis[2-(hydroxymethyl)phenoxy]pentylene (Do5OH) and 1,2-bis[2-(hydroxymethyl)phenoxy]hexylene (Do6OH)) and determined their crystal and molecular structures by single-crystal X-ray diffraction. In all compounds, two benzyl alcohol groups are linked by an aliphatic chain of different lengths (CH2)n; n = 4, 5 and 6. The major differences in the molecular structures were found in the overall planarity of the molecules and the conformation of the aliphatic chain. Molecules with an even number of CH2 groups tend to be planar with an all-trans conformation of the aliphatic chain, while the odd-numbered molecule is non-planar, with partial gauche conformation. A direct consequence of these structural differences is visible in the melting points—odd-numbered compounds of a particular series display systematically lower melting points. Crystal and molecular structures were additionally studied by the theoretical calculations and the melting points were correlated with packing density and the number of CH2 groups. The results have shown that the generally accepted rule, higher density = higher stability = higher melting point, could not be applied to these compounds. It was found that the denser packaging causes an increase in the percentage of repulsive H‧‧‧H interactions, thereby reducing the stability of the crystal, and consequently, the melting points. Another interesting consequence of different molecular structures is their electrochemical and antioxidative properties—a non-planar structure displays the highest oxidation peak of hydroxyl groups and moderate antioxidant activity. 相似文献
10.