Pregledni rad

Graph Spectral Theory of Conjugated Molecules

I. Gutman ; The Rugjer Boskovic Institute, 41001 Zagreb, Croatia, Yugoslavia
N. Trinajstić ; The Rugjer Boskovic Institute, 41001 Zagreb, Croatia, Yugoslavia

Sažetak

The graph spectral theory of conjugated molecules is presented.
It is shown that the number of bonding, non-bonding, and
antibonding Ruckel molecular orbitals may be obtained directly
from the topological features of a conjugated molecule. Similarly,
it is also shown that the total Ruckel n-electron energy and the
:n:-resonance energy may be approximated rather accurately by the
corresponding topological expressions. The estimation of the n-electron
energy of infinite conjugated systems is also given. A graphical
classification of conjugated hydrocarbons is proposed and the
restricted extension of the Coulson-Rushbrooke pairing theorem
to certain heteroconjugated molecules is discussed.

Ključne riječi

Hrčak ID:

196572

URI

https://hrcak.srce.hr/196572

Datum izdavanja:

16.2.1976.

Posjeta: 812 *