Application of chemical graph theory for automated mechanism generation.
We present an application of the chemical graph theory approach for generating elementary reactions of complex systems. Molecular species are naturally represented by graphs, which are identified by their vertices and edges where vertices are atom types and edges are bonds. The mechanism is generated using a set of reaction patterns (sub-graphs). These subgraphs are the internal representations for a given class of reaction thus allowing for the possibility of eliminating unimportant product species a priori. Furthermore, each molecule is canonically represented by a set of topological indices (Connectivity Index, Balaban Index, Schulz TI Index, WID Index, etc.) and thus eliminates the probability for regenerating the same species twice. Theoretical background and test cases on combustion of hydrocarbons are presented.
Ratkiewicz
Artur
A
Henry Eyring Center for Theoretical Chemistry, Department of Chemistry, University of Utah, 315 South 1400 East, Room 2020 Salt Lake City, Utah 84112, USA.
Truong
Thanh N
TN