Semilempirical valence-bond resonance energies for alternant conjugated hydrocarbons containing four-membered rings Conference Paper

abstract

• Resonance energies of alternant hydrocarbons containing six-membered and four-membered rings were discussed. It was demonstrated that an effective valence bond (VB) theory model generated from a cluster-expansion theory rectifies the defect in dealing with systems containing four-membered rings. The results showed that the extended VB model is an effective tool for predicting the aromaticity or antiaromaticity of alternant conjugated hydrocarbons with four and six-membered rings.

authors

• Klein, Douglas

published proceedings

• INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

author list (cited authors)

• Wu, J., Schmalz, T. G., & Klein, D. J.

citation count

• 1

complete list of authors

• Wu, J||Schmalz, TG||Klein, DJ

publication date

• November 2003

publisher

• Wiley  Publisher

published in

• INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY  Journal

keywords

• Alternant Conjugated Hydrocarbons
• Aromaticity
• Cluster Expansion
• Ring Cyclic Permutation
• Valence-bond Theory

Digital Object Identifier (DOI)

• 10.1002/qua.10590

start page

• 455

end page

• 460

volume

• 95

issue

• 4-5

URL

• http://dx.doi.org/10.1002/qua.10590