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Article Abstract
The detailed mechanism of transition metal-free-catalyzed monomethylation of 2-naphthyl acetonitrile () with CO in the presence of triazabicyclodecene (TBD) and BHNMe was investigated using density functional theory. The C-methylation process proved to generate formaldehyde followed by the formation of the product via an alcohol rather than a methoxyborane intermediate. During the reaction, CO is activated to form the adduct and BHNMe is changed into () in the presence of TBD. plays a real reducing role within the system due to the unique coordination capability of the B atom. In addition to enhancing the nucleophilicity of through deprotonation by BuOK, our research also indicates that the generated BuOH not only assists in proton transfer to generate an alcohol intermediate but also promotes the regeneration of TBD.
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