Molecular invariants (also known as topological indices) has proven themselves as good predictors of chemical and biological activities. We can apply exact formulas on hydrogen stripped chemical graphs and try to predict chemical activity of molecules based on their structure. In this diploma thesis we will define several molecular invariants with emphasis on eccentric connectivity index which is one of novel molecular invariants. We will compute exact formulas for different families of benzenoid graphs. We will then define Cartesian product of graphs, which is a natural structure in several chemical molecules. Our final goal is to obtain an explicit formula for eccentric connectivity index in Cartesian products.
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