Thermochemistry of cyclobutadiene and tetrahedrane: A high-level computational study

Mikhail N. Glukhovtsev, Sergei Laiter, Addy Pross

Research output: Contribution to journalArticlepeer-review

81 Scopus citations

Abstract

The thermochemical properties of cyclobutadiene and tetrahedrane have been calculated using high-level MO calculations at the G2 level of theory. Enthalpies of formation of cyclobutadiene and tetrahedrane at 298 K are calculated to be 426 ± 4 and 535 ± 4 kJ mol-1, respectively. Antiaromatic destabilization of cyclobutadiene and the strain energy of tetrahedrane have been estimated to be 170 ± 7 and 571 ± 4 kJ mol-1 (at 298 K), respectively. The value of the antiaromatic destabilization of cyclobutadiene (42.5 kJ mol-1) per π electron is larger than the aromatic stabilization of benzene per π electron (15.4 kJ mol-1).

Original languageEnglish
Pages (from-to)6828-6831
Number of pages4
JournalJournal of Physical Chemistry
Volume99
Issue number18
DOIs
StatePublished - 1 Jan 1995

ASJC Scopus subject areas

  • Engineering (all)
  • Physical and Theoretical Chemistry

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