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Abstract
[reaction: see text] Thermal generation of singlet excited states is unusual in organic chemistry. The potential energy surface for the thermal ring-opening of 4-methylene-bicyclo[3.1.0]hex-2-ene-6-ylidene (1) was calculated at the CASSCF level of theory and found to produce alpha,3-didehydrotoluene in its biradical ground state (S(0)) and/or its zwitterionic excited state (S(1)).
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