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A Reinvestigation of the Fragmentation of 2-Carbena-1,3-dioxolane by CASSCF and CASPT2 Calculations
Park, Bong-Jin,Hrovat, David A.,Borden, Weston Thatcher Korean Chemical Society 2004 Bulletin of the Korean Chemical Society Vol.25 No.2
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.