Graph Theoretical Approaches to Chemical Reactivity

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Reaction Graphs; A. Topological Indices and Chemical Reactivity; O.

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Mekenyan, S. Temkin, A. Zeigarnik, D. Average Review. Write a Review. Related Searches. Biological control is among the most promising methods for control of pests, diseases and weeds, Biological control is among the most promising methods for control of pests, diseases and weeds, and this book treats ecological and societal aspects together for the first time. The aim is to evaluate the significance of certain biological properties like View Product.

Chemical Crystallography with Pulsed Neutrons and Synchroton. The former by Chemical Waves and Patterns. The concept of macroscopic waves and patterns developing from chemical reaction coupling with diffusion was The concept of macroscopic waves and patterns developing from chemical reaction coupling with diffusion was presented, apparently for the first time, at the Main Meeting of the Deutsche Bunsengesellschaft fur Angewandte Physikalische Chemie, held in Dresden, Germany from May The electron density of a non-degenerate ground state system determines essentially all physical properties of Schrijf een review.

E-mail deze pagina. Auteur: Jerry Ray Dias. Uitgever: Springer. Samenvatting Professor John D. Roberts published a highly readable book on Molecular Orbital Calculations directed toward chemists in That timely book is the model for this book. The audience this book is directed toward are senior undergraduate and beginning graduate students as well as practicing bench chemists who have a desire to develop conceptual tools for understanding chemical phenomena.

Although, ab initio and more advanced semi-empirical MO methods are regarded as being more reliable than HMO in an absolute sense, there is good evidence that HMO provides reliable relative answers particularly when comparing related molecular species. Thus, HMO can be used to rationalize electronic structure in 1t-systems, aromaticity, and the shape use HMO to gain insight of simple molecular orbitals. Experimentalists still into subtle electronic interactions for interpretation of UV and photoelectron spectra.

It turns out that one can use ideas from the algebra learned in high school or in a linear algebra class to use systems of linear equations to "balance" chemical reactions in this spirit.

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The idea is to introduce letters for the molecules involved and then to use chemical principles for producing these equations. Suppose we use the letters x, y, z, w for the numbers of these molecules, respectively. Can we deduce relationships between the values of x, y, z and w? What about oxygen?

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Notice here we have more "unknowns" than equations and if there is a way to balance the this reaction we will need to use nonnegative integers as the values for x, y, and z. Why not try a solution where we find the unknowns, y, z, and w in terms of x? What does this mean for the other values? In some cases the linear equations that we get have no positive integer solutions. Either by predicting the amounts of reagents in a chemical reaction or showing that the reagents can't combine in a "legal" way, linear algebra is a tool for insight.

From early on chemists have used diagrams to help them think through issues involving molecules.

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For example, here is the way a methane molecule might be drawn. Other diagrams might give more of a sense that the methane molecule is three-dimensional, and give a more accurate feel for the molecule because the labels give information such as bond length or angles between bonds. In Figure 3 the drawing is designed to show the "tetrahedral" nature of the methane molecule, which is harder to see in Figure 2. Figure 3 Diagram which tries to show 3-dimensional information about the methane molecule.

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Figure 4 Representation of the methane molecule. While the material I am about to discuss is probably less important in the grand scheme of things to chemistry than some other ways mathematics is helping the subject, it has the advantage of being accessible with less mathematical background. One of the things mathematics typically does is formalize "ad hoc" tools and use the general theory that evolves from the mathematical approach to advantage.

Diagrams such as the one chemists might draw can be considered in the framework of geometrical diagrams called graphs. Graph theory involves studying the properties of diagrams that make use of dots and line segments. The dots of a graph are called vertices and the line segments are called edges. When chemists use these diagrams they are usually called molecular graphs or structural formulas. A structural formula for methane is shown in Figure 5.

The dots represent atoms, labeled to show what kind of atom is involved, and the edges represent bonds formed between the atoms. Different authors use the same or similar terms in different ways. Here the diagram does not have metric distance information, and the angles between bonds and the lengths of bonds is not part of the information that the diagram is conveying.

So graph theory is a kind of geometry but geometry that does not use "metrical" information directly. While it may seem like a small step to use Figure 5 instead of Figure 2, it is larger than appears at first glance. Using the mathematical results and ideas from the mathematics of "graph theory" opens many new perspectives for how to think about the chemistry of molecules which might not have occurred otherwise.

It is natural to object that diagram in Figure 2 has been drawn in the plane, surely the methane molecule exists in three dimensional space, that it might be helpful to use a more "accurate" diagram. However, what mathematical modeling does is to make simplifying assumptions and in this case it is very helpful to work with a plane diagram even though it loses information.

Notice that even if the vertices are not labeled, if one knows that this molecule is representing a molecule consisting of hydrogen and carbon, one can recover the location of the carbon and hydrogen atoms.

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  • This is because of the notation of "valence. Here are two other structural diagrams:. Figure 7 Hydrocarbon with a tree structure. While they differ in the size of the print and the lengths of the line segments shown, they share the feature that only carbon and hydrogen atoms are present, and, thus, such molecules are known as hydrocarbons. Also notice that one of the diagrams indicates that two carbon atoms are joined with two bonds though the two molecules have the same number of carbon atoms, they differ in the number of hydrogen atoms.

    Thus, you will not be surprised if these molecules had different chemical and physical properties.

    What aspects of such diagrams make them "legal" from the point of view of a chemist? What about the diagram:. Chemists know that the diagram in Figure 8 cannot be the structural diagram for a hydrocarbon. On the other hand, the diagram below Figure 9 :.

    Figure 9 Graph used to represent a hydrocarbon with double bond. Thus, this is a graph theory version of the diagram in Figure 6. Notice that if we count the number of edges at each vertex there are two vertices which have four edges at them and 4 vertices that have one edge at them. This is a general fact, that since each edge has exactly two end points, adding up the number of edges at a vertex will always yield twice the number of edges.

    What governs such diagrams from a chemist's point of view is that different kinds of atoms can form only specific allowable numbers of "bonds" with other atoms. Use of the word valence in graph theory and the theory of polytopes is "borrowed" from the chemical notation of valence. Graph theorists capture the idea of "bonding" between atoms with the concept of degree or valence of a vertex of a graph. Consider the graph below Figure It has 6 vertices and 18 edges. However, some of these edges join a vertex to itself, called a loop or self-loop, and for some vertices there is more than one pair of edges that connect the same pair of vertices.

    When the graph has such vertices, joined by several edges, the edges involved are called multiple edges. Some definitions of graphs don't allow for loops and multiple edges. Some authors call graphs where loops as well as multiple edges are allowed pseudographs, while the term multigraph is reserved for the case where there are no loops but multiple edges are allowed.

    But for the kind of models we want to use here, chemistry applications, we definitely want to allow multiple edges because structural formulas with "double bonds" are not uncommon. While some authors restrict the word graph to mean dot-line diagrams without loops or multiples edges, here we will allow both. Figure 10 Diagram of a graph with loops and multiple edges. In mathematics one has the "freedom" to define terms so that they capture important applications ideas like valence in chemistry or because they have mathematical appeal. It would be tempting to define the valence or degree of the vertices in the graph in Figure 10 as the number of edges at a vertex.

    However, when one does this, it is not true that the sum of the valences of the vertices of the graph adds to twice the number of edges. The "culprits" are the loops, which contribute not one edge at a vertex but two "ends" at a vertex. With this in mind we will use the following definition of valence or degree of a vertex.

    Given a vertex v of a graph G the degree of the vertex is the number of local line segments at the vertex. Note that some vertices have odd valence odd number as the valence while some have even valence even number as the valence. Theorem: The degrees or valences of a graph sum to twice the number of edges. Corollary: The number of vertices of a graph of odd valence is even. Proof: The sum of an odd number of odd numbers is odd, and so to have an even sum for the valences, we have to have an even number of odd-valent vertices.

    The value of graph theory to chemistry started to become apparent in the 19th century. Work by two British mathematicians, Arthur Cayley and James Joseph Sylvester , laid the ground for a long tradition of successful use of graph-theoretical ideas in chemistry. These two individuals, very different in their backgrounds and temperaments, were also remarkable for having been good friends. Sylvester never married but Cayley together with his wife came to America to visit Sylvester during his stay at Johns Hopkins University in Baltimore. It was Sylvester that we have to thank for introducing this second sense of the word "graph.

    It is Cayley's work in using what are today called graphs in chemistry that is quite significant in terms of what he accomplished and what it inspired people who followed him to do. Cayley, pioneer that he was here, had to develop his own terminology. He used the terms plerograms and kenograms for the two kinds of graphs that one might consider when studying hydrocarbons which are trees graphs in one piece, with no circuits when drawn as graphs. The plerogram would show all of the atoms of the molecule involved, hydrogen as well as carbon atoms. The kenogram would show only the carbon atoms.

    One of the early discoveries of chemists was that molecules with the same number of carbon and hydrogen atoms by way of an example could have different physical or chemical properties.

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    Chemical properties involve such things as such as which other substances a substance will react with. Physical properties include things like boiling point. Molecules which are the same chemically but different in physical terms are called isomers of each other. When molecules are represented by graph diagrams these isomers correspond to the fact that the graphs associated with them are not isomorphic they have different structures.

    Graph theory is a part of combinatorial geometry how things fit together in the sense that its basic ideas are not rooted in metrical area, angles, distance, etc. However, with some ingenuity one can obtain surprisingly large amounts of information from graphs by looking at properties that they have. We will now explore a bit of these ideas. Consider the graph in Figure What properties does it have? Graph theorists have developed terms for how to move around in graphs to get from one vertex to another by moving along edges.

    For example there are several paths from vertex e to vertex i in graph H in Figure Ecbfglhi, ecflghi , and ecbglhi are all examples of different paths. These paths have lengths 7, 6, and 6 respectively because they use this number of edges in getting from e to i. However, there are "shorter" paths from e to i in the sense that they use fewer edges.

    Graph Theoretical Approaches to Chemical Reactivity Graph Theoretical Approaches to Chemical Reactivity
    Graph Theoretical Approaches to Chemical Reactivity Graph Theoretical Approaches to Chemical Reactivity
    Graph Theoretical Approaches to Chemical Reactivity Graph Theoretical Approaches to Chemical Reactivity
    Graph Theoretical Approaches to Chemical Reactivity Graph Theoretical Approaches to Chemical Reactivity
    Graph Theoretical Approaches to Chemical Reactivity Graph Theoretical Approaches to Chemical Reactivity
    Graph Theoretical Approaches to Chemical Reactivity Graph Theoretical Approaches to Chemical Reactivity

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