AI Article Synopsis
- A computational study using DFT explored the mechanism of a [2+2+2] cyclotrimerization reaction involving a diyne and benzonitrile, facilitated by a cobalt catalyst.
- Three different catalytic cycles were analyzed, including the precatalytic stage that contributes to the induction period of the reaction.
- The study highlighted that microwave activation effectively reduced the induction period and enhanced reaction efficiency, leading to better yields due to increased triplet lifetimes and thermal effects.
Article Abstract
A DFT computational mechanistic study of the [2+2+2] cyclotrimerization of a diyne with benzonitrile, catalyzed by a cobalt complex, has been carried out. Three alternative catalytic cycles have been examined together with the precatalytic step (responsible for the induction period). The favored mechanism takes place by means of an intramolecular metal-assisted [4+2] cycloaddition. The beneficial role of microwave activation has been studied. It is concluded that microwave irradiation can decrease the catalytic induction period through thermal effects and can also increase the triplet lifetime and promote the reaction, thus improving the final yield.
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| http://dx.doi.org/10.1002/chem.201103560 | DOI Listing |
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