Zwitterionic mechanisms for photooxygenation reactions of n-activated c-c double bonds: full geometry optimizations of the diradical and zwitterionic intermediates by ab initio SCF method

Kizashi Yamaguchi, Satoshi Yabushita, Takayuki Fueno

Research output: Contribution to journalArticle

11 Citations (Scopus)

Abstract

Geometry optimizations of perepoxide, 1,4-diradical, zwitterion and dioxetane for the 1,1-diaminoethylene plus singlet molecular oxygen system were performed using the energy gradients of the HF 4-31G and STO-3G solutions. The zwitterion (ZW) is more stable than the perepoxide and σπ-diradical (DR) intermediates (at the 4-31G level), supporting the previous ZW mechanism for photoovygenation reactions of N-activated C-C double bonds.

Original languageEnglish
Pages (from-to)566-571
Number of pages6
JournalChemical Physics Letters
Volume78
Issue number3
DOIs
Publication statusPublished - 1981 Mar 15
Externally publishedYes

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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