Applying the conjugated circuits method to Clar structures of [n]phenylenes for determining resonance energies (CROSBI ID 176924)
Prilog u časopisu | izvorni znanstveni rad | međunarodna recenzija
Podaci o odgovornosti
Randić, Milan ; Balaban, Alexandru T. ; Plavšić, Dejan
engleski
Applying the conjugated circuits method to Clar structures of [n]phenylenes for determining resonance energies
We consider the aromaticity of biphenylene and structurally related linear or angular [n]phenylenes for which the direct application of the model of conjugated circuits does not offer valid expressions for resonance energy and aromaticity. We located the cause of this problem as being due to Kekulé valence structures in which neighboring benzenoid rings are connected by two CC double bonds. By restricting the selection of Kekulé valence structures to those that contribute to Clar structures of such systems, we were able to show that linear and angular [n]phenylenes have approximately similar resonance energies, with angular [n]phenylenes being slightly more stable due to second order contributions arising from disjoint conjugated circuits. Expressions for resonance energies of [n]phenylenes up to n = 8 are listed and recursion expressions for higher n values are outlined.
[n]phenylenes; Conjugated circuits method; Clar structure; Resonance energy[n]phenylenes; conjugated circuits method; clar structure; resonance energy
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Podaci o izdanju
13 (46)
2011.
20644-20648
objavljeno
1463-9076
10.1039/C1CP22209K