On topological characterization of molecular branching
Danail Bonchev, Nenad Trinajstić · International Journal of Quantum Chemistry · 2009
A topological index, based on the distance matrix of a molecule and derived by means of information theory, is proposed for characterization of skeletal branching. In all cases studied it has differentiated isomeric structures. The proposed index has been used rather satisfactorily for predicting the chromatographic retention indices of alkylbenzenes, used as the test molecules. The obtained results indicate that the chromatographic behavior of this kind of molecule depends on their topological characteristics such as size and shape of the skeletal network.