INDO molecular orbital interpretation of thermal singlet oxygencomplex generation by strained acetylenes.
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概要
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A three-center interaction between the (π<SUB>u</SUB>)<SUB>y</SUB> of strained XC≡CX (X=H,F, or OCH<SUB>3</SUB>) and the (π<SUB>g</SUB>)<SUB>y</SUB> of <SUP>3</SUP>O<SUB>2</SUB> separated the two half-occupied π<SUB>g</SUB> MOs of <SUP>3</SUP>O<SUB>2</SUB> on an energy scale of 428–494 kJ/mol causing spin inversion in <SUP>3</SUP>O<SUB>2</SUB>. A perepoxide-type <SUP>1</SUP>O<SUB>2</SUB>–XC≡CX intermediate once formed is transformed into a stable dioxetene-type <SUP>1</SUP>O<SUB>2</SUB> complex from which the free generation of <SUP>2</SUP>O<SUB>2</SUB> was found to be difficult.
- 公益社団法人 日本化学会の論文
著者
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OHKUBO Katsutoshi
Department of Applied Chemistry and Biochemistry, Faculty of Engineering, Kumamoto University
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Sato Hiroyuki
Department Of Biomolecular Science Fac.sci. Toho Univ.
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