DOI: 10.1039/d6cy00874g ISSN: 2044-4753
CO 2 as both substrate and promoter: a DFT-based revisiting of hydroboration mechanisms in molecular catalysts
Lin Zhang, Jingxin Hu, Xiao-Wu Lei, Ming Lei, Zexing CaoComparative mechanistic analysis reveals that mode III is a general CO 2 hydroboration pathway across catalyst classes, preferentially favored in boron-based catalysts owing to their distinct electronic structures but secondary in the Mn complex.