The Role of Graph-Theoretical Invariants in Chemistry.
Abstract
Graph-theoretical invariants have come to play an increasingly important role in chemistry over the past two decades. Starting from the chemical graph representing some molecular species, the most frequently derived invariants are simple numerical descriptors and polynomials. Whereas the polynomials have been used widely in the study of problems relating to chemical bonding theory, the numerical invariants have found major application in the prediction of the behavior of chemical species. The numerical descriptors, known to chemists as topological indices, are treated as inherent properties of the molecules they are employed to characterize. As such, they can be correlated against many other, experimentally measured properties of the molecules. It is from correlations of this type that predictions of the properties of unmeasured species can be made. Topological indices enjoy the twin advantages of being comparatively easy to compute and of yielding a result which is free from (experimental) error. To date, the molecular properties which topological indices have been advanced in the chemical literature, though only a handful have so far found significant application. The results of correlative studies have in general proved to be highly encouraging, and lead us to the conclusion that the use of topological indices represents a significant advance in the prediction of the behavior of chemical substances. Keywords: Graph theory, Invariants, Topolical indices.
Document Details
- Document Type
- Technical Report
- Publication Date
- Mar 06, 1987
- Accession Number
- ADA178063
Entities
People
- D. H. Rouvray
Organizations
- University of Georgia