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

Abstract

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
Volume419
Issue number1-3
DOIs
StatePublished - Dec 8 1997

Keywords

  • Annulation
  • Benzene
  • Valence isomerism

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