Lemont B. Kier

Atom Network Models of Molecular Structure

Abstract: From the beginning of the study of organic chemistry, the structure of molecules have been modeled with a network or graph of bonded atoms. The "structure" as we currently understand it, is far more complex. Even the quantum mechanical model falls short of what a molecule or atom can demonstrate experimentally. There are possibilities from the network or graph to extract information which can lead to predictions, as in the case of new drug design. We have introduced and exploited the information resident in a network to quantify several features of value. In particular we can quantify the shape of a molecule using molecular connectivity and the kappa indices. Some examples are revealed.