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

研究成果: Article査読

13 被引用数 (Scopus)

抄録

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.

本文言語English
ページ(範囲)566-571
ページ数6
ジャーナルChemical Physics Letters
78
3
DOI
出版ステータスPublished - 1981 3 15
外部発表はい

ASJC Scopus subject areas

  • 物理学および天文学(全般)
  • 物理化学および理論化学

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