Geometry optimizations of the dioxetane, perepoxide and 1,4-diradicals for the ethylene plus molecular oxygen system: mechanism of photooxygenation of olefins

Kizashi Yamaguchi, Satoshi Yabushita, Takayuki Fueno

Research output: Contribution to journalArticle

15 Citations (Scopus)

Abstract

Geometry optimization of perepoxide, 1,4-diradicals and dioxetane for the ethylene plus molecular oxygen system is performed using the energy gradients of the HF 4-31G and STO-3G solutions. Perepoxide is less stable than the singlet (σπ) diradical by ≈24 k cal/mole at the 4-31G level, incompatible with the GVB CI plus thermochemical estimations. The rotational barrier of the terminal methylene group around the C-C bond is small.

Original languageEnglish
Pages (from-to)572-577
Number of pages6
JournalChemical Physics Letters
Volume78
Issue number3
DOIs
Publication statusPublished - 1981 Mar 15
Externally publishedYes

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oxygen supply equipment
Molecular oxygen
Alkenes
methylene
alkenes
ethylene
gradients
optimization
Geometry
geometry
energy

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Condensed Matter Physics
  • Atomic and Molecular Physics, and Optics
  • Surfaces and Interfaces

Cite this

Geometry optimizations of the dioxetane, perepoxide and 1,4-diradicals for the ethylene plus molecular oxygen system : mechanism of photooxygenation of olefins. / Yamaguchi, Kizashi; Yabushita, Satoshi; Fueno, Takayuki.

In: Chemical Physics Letters, Vol. 78, No. 3, 15.03.1981, p. 572-577.

Research output: Contribution to journalArticle

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