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In this study, we present a comprehensive mechanistic investigation utilizing DFT calculations to elucidate the mechanism of the [RhCl(PPh3)3]-catalysed dehydrogenative cycloaddition of cyano-yne-allene substrates.

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This dataset derived results are published in:

Manuscript title: Mechanistic insights into the rhodium catalysed dehydrogenative cycloaddition of cyano-yne-allene substrates

DOI: 10.1039/D4QO00378K

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