Chemistry

Chemical hypergraph theory by Konstantinova E.

By Konstantinova E.

Graph illustration of molecular constructions is prevalent in computational chemistry and theoretical chemical researches. Trinajstic famous that the roots of chemical graph thought might be present in the works via chemists of 18-19 centuries corresponding to Higgins, Kopp, Crum Brown. they've got used first chemical graphs for representing molecules. Molecular buildings are represented through graphs the place vertices correspond to atoms, and edges to chemical bonds. this type of a graph, known as now a molecular graph, is the item of research within the thought of normal graphs. even though traditional graphs don't competently describe chemical substances of nonclassical constitution. a considerable concern of the constitution concept is the inability of a handy illustration for molecules with polycentric bonds. frequently polycentric bonds are encountered in organometallic (sandwich-type) compounds, polycyclic conjugated molecules, benzenoid structures specifically, etc.In 1994 the idea that of a molecular hypergraph, as a mathematical instrument appropriate for modeling the constitution of molecules with polycentric bonds was once brought [46]. major objective of this Lecture Notes is to illustrate merits of an software of hypergraph concept in chemical researches.

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