Computational Studies of Small Molecule Activation Using Low‐Valent Group 13 and Group 14 Elements

Abstract The significance of small molecule activation spans diverse fields, including catalysis, medicine, and energy production. This article delves into the chemistry of low‐valent group 13 and 14 compounds as a more sustainable alternative for small molecule activation compared to the often toxic and expensive transition metal compounds. Emphasizing the pivotal role of computational chemistry, particularly density functional theory (DFT) calculations, the article explores how DFT methods contribute to comprehending and predicting various small molecule activation reactions by low‐valent group 13 and 14 compounds.