Abstract
Abstract Ketene dimerizations to diketene and to 1,3-cyclobutanedione are studies theoretically. Their transition state (TS) structures are determined, for the first time, with correlated wavefunctions. The present calculation demonstrates that the two reactions proceed concertedly. The intrinsic reaction coordinates (IRCs) starting from the TSs are traced so as to seek the origin of the selectivity of the two reactions. At their initial stages, a one-center type charge transfer (donative orbital interaction) takes place, enhanced by polarization interactions in the charge-acceptor ketene. The back-donative orbital interactions are found to control the selectivity.
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