ISSN:
1432-2234
Schlagwort(e):
Hückel theory
;
Resonance energy
;
Acyclic walks
;
Moments
Quelle:
Springer Online Journal Archives 1860-2000
Thema:
Chemie und Pharmazie
Notizen:
Summary The new concept of the resonance energy in conjugated hydrocarbons introduced by Jiang Y, Zhang H (1989) Theor Chim Acta 75:279 is further developed. This model is based on expansion of the π-electron energy in terms of moments which are also equal to numbers of closed walks in a molecular graph. The reference system is established by counting only acyclic walks, i.e. those tracing only on acyclic subgraphs. Because acyclic walks could be counted only up to some finite length, the energy of the reference system has been evaluated by truncating higher terms in the expansion. In this paper a finite expression for the energy of the same reference system is derived, thus allowing its exact evaluation. The exact values differ significantly from the truncated ones. This difference, as well as the discrepancy between exact results and chemical experience, are discussed.
Materialart:
Digitale Medien
URL:
http://dx.doi.org/10.1007/BF01112567
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