Bulletin of the Korean Chemical Society

  • 제25권2호
  • /
  • Pages.260-262
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  • 2004
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  • 0253-2964(pISSN)
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  • 1229-5949(eISSN)
대한화학회 (Korean Chemical Society)
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A Reinvestigation of the Fragmentation of 2-Carbena-1,3-dioxolane by CASSCF and CASPT2 Calculations

  • 발행 : 2004.02.20
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초록

In agreement with the results of previous MP2 calculations by Sauers, B3LYP, CASSCF, and CASPT2 calculations on the parent 2-carbena-1,3-dioxolane show that it fragments to ethylene plus $CO_2$ by a concerted pathway with only a small energy barrier. Not only is fragmentation via stepwise C-O bond cleavage computed to be a much higher energy pathway, but the singlet diradical that would be an intermediate along such a reaction path is not even computed to be a local minimum on the potential energy surface.

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