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Chemical Graphy Theory: Reacti

Chemical Graphy Theory: Reacti


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About the Book

First published in 2004. Routledge is an imprint of Taylor & Francis, an informa company.

Table of Contents:
Part 1 Application of graph theory to study of the kinetics of heterogeneous catalytic reactions, L.A. Petrov: introduction; graph theory definitions; application of graph theory to study of the kinetics of heterogeneous catalytic reactions; elements of the kinetics of complex heterogeneous catalytic reactions; relationship between a graph and a mechanism for a heterogeneous catalytic reaction; deriving the kinetic equations by graph theory methods; application of graph theory to nonsteady state processes; evaluating base determinants of a kinetic graph determination of the cyclic characteristics of a given route; determination of the conjugation parameter of a given cycle; application of graph-theoretical treatment to the experimental data; analysis of the structure of the kinetic equations; references. Part 2 Classification and coding of chemical reaction mechanisms, O.N. Temkin and D. Bonchev: introduction; basic classification and coding principles of kinetic graphs; classification and coding principles of undirected kinetic graphs; coding of directed graphs and of graphs with pendant vertices; approaches to the classification and coding of nonlinear mechanisms; complexity of mechanisms; quantitative estimation; classification and coding of mechanisms applied to kinetic systems; references. Part 3 Graph theory and the mechanistic description of chemical processes - some remarks on aromaticity, P.J. Plath, et al: introduction; graph-theoretical structure theory; topology of pericyclic reactions; lattices of pericyclic reactions; generalized reaction lattice; the principle of valency conservation (l-model); an algebraic approach to the description of pericyclic reactions; stability analysis of systems described graph-theoretically; stability analysis of cyclic graphs; time independence distribution of the perturbation of the eigenvalues; summary; references. Part 4 Use of operator networks to interpret evolutionary interrelations between chemical entities, V.A. Nikanorov and V.I. Sokolov: introduction; structural evolution of chemical sets; evolution of reaction mechanisms; conclusions; references. Part 5 DARC/PELCO method - a topological tool for QSAR search and its reliable predictive capability, C. Mercier, et al: introduction; choosing a structural variable well suited to prediction - synchronous generation of S/HS space; SAR SEARCH - structural interpolation in S/HS/1 space; drug design application; conclusion.

Review :
"'...The owner of this book will be in possession of a handy reference for graph theoretical terminology.'."
-Journal of the American Chemical Society


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Product Details
  • ISBN-13: 9780856265150
  • Publisher: Gordon and Breach
  • Publisher Imprint: Gordon & Breach
  • Language: English
  • ISBN-10: 0856265152
  • Publisher Date: 31 Aug 1992
  • Binding: Hardback
  • Weight: 498 gr


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