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Structural Normalization of Topological Resonance Energy

Predrag Ilić ; Department of Physical Chemistry, Faculty of Science and Mathematics, University of Sarajevo, Sarajevo, Bosnia and Herzegovina, Yugoslavia
Nenad Trinajstić ; Theoretical Chemistry Group, The Rugjer Boskovic Institute, Zagreb, Croatia, Yugoslavia


Puni tekst: engleski pdf 7.990 Kb

str. 203-213

preuzimanja: 81

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Sažetak

Topological resonance energy method, derived as a variant of
Dewar resonance energy concept, and expressed by adjacency
algebra formalism, has been for years applied for successful prediction
of aromatic properties of conjugated organic and inorganic
species. In this work a numerical value of TRE has been discussed
in light of its physical meaning. Normalization method of this
value has been proposed, and numerical boundary values for evaluation
of the degree of aromaticity were given. The method is new
and quite different from all other known methods which has been
proposed and employed for TRE normalization. Versatility and
stability of our normalization procedure has been shown on numerous
examples.

Ključne riječi

Hrčak ID:

194226

URI

https://hrcak.srce.hr/194226

Posjeta: 168 *