Original scientific paper

Why is the Topological Approach in Chemistry so Successful?

Horst Bögel ; Institute of Physical Chemistry (Merseburg), Martin Luther University of Halle, D-06099 Halle, Germany
Jörg Dettmann ; Institute of Physical Chemistry (Merseburg), Martin Luther University of Halle, D-06099 Halle, Germany
Milan Randić ; Department of Mathematics and Computer Science, Drake University, Des Moines, IA 50311, USA

Abstract

Graph theory has been used in chemistry to describe molecular structures, chemical reactions, and it has been particularly widely used in studies of the structure property relationship. On the other hand, the quantum mechanical approach to the molecular structure also leads to expressions that offer descriptions of molecular properties. Little effort was made in the past to combine the two approaches and investigate how an approximate description of molecular properties relates to the electronic structure of chemical compounds as computed from the quantum chemical stand point.
We present a graph theoretical scheme for calculation of the heat of formation of saturated compounds, based on quantum mechanically calculated atomic charges.

Keywords

Hrčak ID:

135650

URI

https://hrcak.srce.hr/135650

Publication date:

1.9.1997.

Visits: 1.412 *