Health & Environmental Research Online (HERO)


Print Feedback Export to File
7556097 
Journal Article 
Matrix algebraic manipulation of molecular graphs .1. Distance and vertex-adjacency matrices 
Estrada, E; Rodriguez, L; Gutierrez, A 
1997 
1 
Match (Mülheim an der Ruhr, Germany)
ISSN: 0340-6253 
35 
145-156 
WOS:A1997XM47700011 
The Wiener number is expressed in terms of vector-matrix multiplication procedure by using distance matrix and unit vectors. This approach is extended to the definition of a new series of graph theoretical invariants based on distance and vertex-adjacency matrices. The performance of these topological indices, which include the Zagreb group indices, for the description of boiling points of alkanes is analyzed. It is shown that the Wiener index is one of the best descriptors that can be defined by this procedure. However, some improvements to it are obtained by using some of the novel graph invariants. One of the invariants based on vertex-adjacency matrix represents a very significant improvement relative to Zagreb group indices. The structural selectivity of all descriptors is also analyzed.