Chemical bonding topology, graph-theory

Discrete Chemical Topology Chemical Bonding and Graph Theory... [Pg.7]

The only information that structural formulas provide is how a given atom is bonded (if at all) to others, or, in the words of Butlerov, how the chemical interaction is distributed . Moreover, when chemists began using the graph theory, they simplified the representation of a molecule as compared to the classical one. In distinction to a structural formula a topological graph, as a rule, has no... [Pg.36]

Graph-Theory derived Approach Ideas derived from topology and graph-theory are used to model the skeleton chemical bonding in clusters. 29-33... [Pg.91]

Graph Theory in Chemistry Symmetry in Chemistry Topological Methods in Chemical Structure and Bonding. [Pg.2914]

Graph Theory in Chemistry Molecular Surfaces and Solubility Neural Networks in Chemistry Partial Least Squares Projections to Latent Structures (PLS) in Chemistry Quantitative Structure-Activity Relationships in Drug Design Quantitative Structure-Property Relationships (QSPR) Shape Analysis Structural Similarity Measures for Database Searching Topological Methods in Chemical Structure and Bonding,... [Pg.3032]

This chapter focuses on applications of graph theory and topology in understanding chemical structure and bonding. The following specific topics are discussed ... [Pg.3033]

The study of chemical reactions requires the definition of simple concepts associated with the properties ofthe system. Topological approaches of bonding, based on the analysis of the gradient field of well-defined local functions, evaluated from any quantum mechanical method are close to chemists intuition and experience and provide method-independent techniques [4-7]. In this work, we have used the concepts developed in the Bonding Evolution Theory [8] (BET, see Appendix B), applied to the Electron Localization Function (ELF, see Appendix A) [9]. This method has been applied successfully to proton transfer mechanism [10,11] as well as isomerization reaction [12]. The latter approach focuses on the evolution of chemical properties by assuming an isomorphism between chemical structures and the molecular graph defined in Appendix C. [Pg.345]