Journal
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 13, Issue 46, Pages 20644-20648Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c1cp22209k
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Funding
- Slovenian Ministry for Higher Education, Science and Technology [P1-017]
- Ministry of Science, Education and Sports of the Republic of Croatia [0098-0982929-2917]
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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 Kekule valence structures in which neighboring benzenoid rings are connected by two CC double bonds. By restricting the selection of Kekule 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.
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