The heat of formation of cyclobutadiene

Alireza Fattahi, Lev G Lis, Zhixin Tian, Steven R Kass

Research output: Contribution to journalArticlepeer-review

41 Scopus citations

Abstract

How unstable can it be? Gas-phase measurements on the 3-cyclobutenyl cation were combined in a thermodynamic cycle to provide the first experimental determination of the heat of formation of cyclobutadiene (see scheme, IP = ionization potential, BDE = bond-dissociation energy). The resulting value of 428 ± 16 kJ mol-1 is in good accord with previous predictions based upon similar energetic determinations of benzo- and phenylcyclobutadiene. (Figure Presented).

Original languageEnglish (US)
Pages (from-to)4984-4988
Number of pages5
JournalAngewandte Chemie - International Edition
Volume45
Issue number30
DOIs
StatePublished - Jul 24 2006

Keywords

  • Ab initio
  • Antiaromaticity
  • Calculations
  • Cyclobutadiene
  • Mass spectrometry
  • Thermodynamics

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