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

Andrey A. Toropov | Zendy; Iván Gutman | Zendy; Boris Furtula | Zendy

AI Assistant Blog Pricing

Home ZAIA Blog

Open Access

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

Author(s) -

Andrey A. Toropov,

Iván Gutman,

Boris Furtula

Publication year - 2005

Publication title -

journal of the serbian chemical society

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.227

H-Index - 45

eISSN - 1820-7421

pISSN - 0352-5139

DOI - 10.2298/jsc0504669t

Subject(s) - molecular graph , graph , molecular orbital , computational chemistry , chemistry , molecule , mathematics , discrete mathematics , organic chemistry

The graph of atomic orbitals (GAO) is a novel type of molecular graph, re- cently proposed by one of the authors. Various molecular structure-descriptors com- puted 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 re- sults based on GAO are similar to, and usually slightly better than, those obtained by means of ordinary molecular graps.

The content you want is available to Zendy users.

Already have an account? Click here to sign in.

Having issues? You can contact us here

Accelerating Research