Ordering the isomeric molecules through the graph spectrum: Generation of two topological indices depicting the branch and linear characters (a computational method)

Swarna M. Patra, Rama K. Mishra

Research output: Contribution to journalArticlepeer-review

9 Scopus citations

Abstract

Octane isomeric molecules have been ordered by using the graph spectrum of the vertex adjacency matrix and a Fortran-77 program. The program not only orders the isomeric molecules into various subgroups, but also generates topological descriptors, which primarily depict the branching and linear characters of the molecule. These descriptors are correlated with different physical properties, like standard entropy (So 298), standard entropy of formation (ΔSo 298), heat of vaporization (Hv), octane number (MON), and A coefficient of Antoine equation. Good correlations of the descriptors with the above properties have been obtained.

Original languageEnglish (US)
Pages (from-to)997-1001
Number of pages5
JournalBulletin of the Chemical Society of Japan
Volume70
Issue number5
DOIs
StatePublished - Dec 1 1997

ASJC Scopus subject areas

  • Chemistry(all)

Fingerprint Dive into the research topics of 'Ordering the isomeric molecules through the graph spectrum: Generation of two topological indices depicting the branch and linear characters (a computational method)'. Together they form a unique fingerprint.

Cite this