Graph-theoretical concepts and physicochemical data

抄録

Graph theoretical concepts have been used to model the molecular polarizabilities of fifty-four organic derivatives, and the induced dipole moment of a set of fifty-seven organic compounds divided into three subsets. The starting point of these modeling strategies is the hydrogen-suppressed chemical graph and pseudograph of a molecule, which works very well for second row atoms. From these types of graphs a set of graph-theoretical basis indices, the molecular connectivity indices, can be derived and used to model properties and activities of molecules. With the aid of the molecular connectivity basis indices it is then possible to build higher-order descriptors. The problem of 'graph' encoding the contribution of the inner-core electrons of heteroatoms can here be solved with the aid of odd complete graphs, Kp-(p-odd). The use of these graph tools allow to draw an optimal modeling of the molecular polarizabilities and a satisfactory modeling of the induced dipole moment of a wide set of organic derivatives.