Chemical Graph Theory: Reactivity and Kinetics
Danail Bonchev, D. H. Rouvray
Abacus Press, 1992 - Science - 266 pages
This volume is concerned with applications of graph theory to the study of chemical kinetics and reaction mechanisms. Methods of handling kinetic data are explained with emphasis on the derivation of rate laws and related problems. Graph-based classification and coding of reaction mechanisms along with approaches for determining their complexity are described, providing researchers with a useful tool in their search for new reaction mechanisms. The operator set approach to the structural and dynamic interrelations between chemical species is presented as a methodology for discovering new selection and prohibition rules. Also discussed are the reaction lattice technique and its application to aromaticity and pericyclic reactions, and the DARC/PELCO method, a topological tool for QSAR searching.
What people are saying - Write a review
We haven't found any reviews in the usual places.
APPLICATION OF GRAPH THEORY TO STUDY OF
CLASSIFICATION AND CODING OF CHEMICAL REACTION
GRAPH THEORY AND THE MECHANISTIC DESCRIPTION
3 other sections not shown
Other editions - View all
A.T. Balaban activity analysis arcs aromaticity associated atoms average perturbation base determinant Bonchev Boolean Chem chemical entities chemical kinetics chemical reactions chemical sets chemistry classification and coding clusters complex correlation corresponding cosites cycles cyclic characteristics cycloadditions described diagram dynamic graphs dynamic sublattice eigenvalue electrons elementary reactions elementary steps elements environment experimental structures Figure given glucuronic acid graph theory graph-theoretical heterogeneous catalytic reactions hyperstructure hypotheses independent routes intermediates ISCs isomorphic key population kinetic equations kinetic graph linear mechanisms mathematical matrix maximal minimal compounds modulated molecular molecule nonlinear O.N. Temkin obtained operator optimal P.J. Plath pendant vertices pericyclic reactions possible prediction reliability proference QSAR reaction lattice reaction mechanism reaction rate reaction routes reagents relationship represented respect S/HS S/HS/I space spanning trees structural interpolation structural variable subgraph substitution supergraph theoretical key tion Topo-Information topochromatic vector topological total number transition types values vertex weights Woodward-Hoffmann rules X-model Yablonskii zero