An ab initio study of annulation effects on the valence isomerism of benzene

Alan B. Brown, Scott E. McKay, Paul Kiprof

Research output: Contribution to journalArticlepeer-review

1 Scopus citations


Annulation should tilt the benzene/Dewar-benzene equilibrium toward benzenes the largest effective annulating ring being six-membered; MP2(fc)/6-31G*//RHF/6-31G* methods are needed to reproduce experimental isomerization energies, but 6-31G calculations suffice to show trends for molecular design. (matrix prensented) Smaller "n" should favor isomerization; effective rings will have n ≤ 6.

Original languageEnglish (US)
Pages (from-to)185-189
Number of pages5
JournalJournal of Molecular Structure: THEOCHEM
Issue number1-3
StatePublished - Dec 8 1997

Bibliographical note

Funding Information:
We are indebted to Professor J. Clayton Baum for many helpful discussions; we thank I. Beros and J.P.M. Fessenden for preliminary calculations, and a referee for several useful suggestions. This study was supported in part by the donors of the Petroleum Research Fund, administered by the American Chemical Society; purchase of computers was assisted by the National Science Foundation.

Copyright 2018 Elsevier B.V., All rights reserved.


  • Annulation
  • Benzene
  • Valence isomerism


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