Graph of atomic orbitals and the molecular structure-descriptors based on it

Andrey A. Toropov; Ivan Gutman; Boris Furtula

doi:10.2298/JSC0504669T

Graph of atomic orbitals and the molecular structure-descriptors based on it

Andrey A. Toropov, Ivan Gutman, Boris Furtula

Istituto di Ricerche Farmacologiche "Mario Negri"

Research output: Contribution to journal › Article › peer-review

Abstract

The graph of atomic Orbitals (GAO) is a novel type of molecular graph, recently proposed by one of the authors. Various molecular structure-descriptors computed for GAO are compared with their analogs computed for ordinary molecular graphs. The quality of these structure-descriptors was tested for correlation with the normal boiling points of alkanes and cycloalkanes. In all the studied cases, the results based on GAO are similar to, and usually slightly better than, those obtained by means of ordinary molecular graps.

Original language	English
Pages (from-to)	669-674
Number of pages	6
Journal	Journal of the Serbian Chemical Society
Volume	70
Issue number	4
DOIs	https://doi.org/10.2298/JSC0504669T
Publication status	Published - 2005

Keywords

Graph of atomic orbitals (GAO)
Molecular structure-descriptor
Topological index

ASJC Scopus subject areas

Chemistry(all)

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