Over the last decade, increased attention to reaction dynamics, combined with the intensive application of computers in chemical studies, mathematical modeling of chemical processes, and mechanistic studies has brought graph theory to the forefront of research. It offers an advanced and powerful formalism for the description of chemical reactions and their intrinsic reaction mechanisms. Chemical Reaction Networks: A Graph-Theoretical Approach elegantly reviews and expands upon graph theory as applied to mechanistic theory, chemical kinetics, and catalysis.
The authors explore various graph-theoretical approaches to canonical representation, numbering, and coding of elementary steps and chemical reaction mechanisms, the analysis of their topological structure, the complexity estimation, and classification of reaction mechanisms. They discuss topologically distinctive features of multiroute catalytic and noncatalytic and chain reactions involving metal complexes.
With it's careful balance of clear language and mathematical rigor, the presentation of the authors' significant original work, and emphasis on practical applications and examples, Chemical Reaction Networks: A Graph Theoretical Approach is both an outstanding reference and valuable tool for chemical research.
Table of Contents
Graph Theory Assistance in Studies of Elementary Steps of Complex Reactions
The Concept of an Elementary Step
A Reaction as a Combinatorial Object
Enumeration of Reaction Classes
Reaction Mechanisms and Networks
Application of Graph Theory to Reaction Networks: An Overview of Different Methods and Eventsm
Linear Reaction Networks
Nonlinear Reaction Networks
Classification of Reaction Mechanisms Based on Bipartite Graphs
Classification of Simple Submechanisms
Partially Balanced Mechanisms
Complexity of Reaction Mechanisms
Complexity of Chemical Graphs
Kinetic Complexity Index for Linear Reaction Networks
Stoichiometric Complexity Index of Reaction Networks
Topological Structure of a Mechanism and Its Kinetic Analysis
Topological Structure of Mechanisms and the Structure of Kinetic Model
Analysis of Conjugation Nodes
Topological Structure of Mechanisms and "Dimensionless" Rate Equations
Each chapter also includes a References and Notes section