A TOPOLOGICAL INDEX BASED ON DISTANCES OF EDGES OF MOLECULAR GRAPHS

摘要

A novel molecular topological index MTI(E) is proposed, based on edge-distances in molecular graphs, Edge-distances in a graph are equal to distances between vertices of the respective line graph. A simple relation is found between edge-distances and the distances between the vertices;that are incident to the respective edges. MTI(E) is defined in analogy to the graph theoretical invariant of Schultz (Schultz, H. P. J. Chem. Inf. Comput. Sci. 1989, 29, 227-228). It has integer values and is easy to compute. MTI(E) is found to be well correlated with the heats of formation of alkanes. [References: 27]