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

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zwitterions
Molecular oxygen
self consistent fields
optimization
Geometry
geometry
oxygen supply equipment
gradients
energy

ASJC Scopus subject areas

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

Cite this

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title = "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",
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.",
author = "Kizashi Yamaguchi and Satoshi Yabushita and Takayuki Fueno",
year = "1981",
month = "3",
day = "15",
doi = "10.1016/0009-2614(81)85259-1",
language = "English",
volume = "78",
pages = "566--571",
journal = "Chemical Physics Letters",
issn = "0009-2614",
publisher = "Elsevier",
number = "3",

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TY - JOUR

T1 - Zwitterionic mechanisms for photooxygenation reactions of n-activated c-c double bonds

T2 - full geometry optimizations of the diradical and zwitterionic intermediates by ab initio SCF method

AU - Yamaguchi, Kizashi

AU - Yabushita, Satoshi

AU - Fueno, Takayuki

PY - 1981/3/15

Y1 - 1981/3/15

N2 - 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.

AB - 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.

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U2 - 10.1016/0009-2614(81)85259-1

DO - 10.1016/0009-2614(81)85259-1

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JO - Chemical Physics Letters

JF - Chemical Physics Letters

SN - 0009-2614

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