Abstract
Recent interplay between the enumeration of chemical graphs and the theory of chemical reactivity based on stationary points of the potential energy hypersurface is surveyed. The number of stationary points can be now estimated from physically appropriate enumeration studies while the possibility of their classification is given by the existence of procedures based on decompositions of nuclear configurational space employing set theory and graph theory. These approaches of mathematical chemistry offer a useful complement to theoretical studies in the field of chemical reactivity for both thermodynamic and kinetic treatments. Progress is illustrated by isomer counting for nonrigid molecules, the graph-like state of matter, and analysis of isomerization schemes.
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