Abstract
We consider the role that individual bonds play in bond-additivities in order to better understand the structural basis of various topological indices. In particular we consider indices closely related to the Wiener index (W) and the distance matrix and search for optimal weights of terminal and interior CC bonds in alkanes for a selection of physicochemical properties. It is interesting to note that different properties are associated with different relative roles of the exterior and the interior CC bonds.
| Original language | English (US) |
|---|---|
| Pages (from-to) | 593-601 |
| Number of pages | 9 |
| Journal | Journal of chemical information and computer sciences |
| Volume | 41 |
| Issue number | 3 |
| DOIs | |
| State | Published - Jan 1 2001 |