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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


Puni tekst: engleski pdf 24.247 Kb

str. 507-533

preuzimanja: 93

citiraj


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

Posjeta: 194 *