Variable Connectivity Index for Cycle-Containing Structures
Milan Randić, Dejan Plavšić, Nella Lerš · Journal of Chemical Information and Computer Sciences · 2001
In the early applications of the connectivity index the index was empirically modified for some properties of cyclic structures by subtracting 1/2 from the computed value based solely on valence of vertices in the molecular graph. In this article we looked into the origin of this heuristic adjustment of the connectivity indices for cyclic structures. We have examined the relative role of carbon atoms in cycle-containing structures by differentiating carbon atoms making up a ring and carbon atoms in exocyclic bonds. We found in the case of the boiling points of cycloalkanes and alkylcycloalkanes that contributions of "cyclic" and "acyclic" atoms to molecular additivities differ somewhat.