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The loss of methyl radical from the acetone radical cation, following its formation from the enol isomer, has been found to be nonergodic. The origins of this behavior are probed computationally by a quasiclassical trajectory simulation on an AM1-SRP potential energy surface. Experimental reaction outcomes are qualitatively reproduced, and evidence is presented that coherent excitation of the CCO angle bending during isomerization is a significant factor in the nonstatistical behavior.
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Nummela et al. (2002) studied this question.
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