A dash of protons: A theoretical study on the hydrolysis mechanism of 1-substituted silatranes and their protonated analogs

► Hydrolysis mechanism of 1-substituted silatranes calculated with MP2/6-31G(d). ► Neutral hydrolysis involves ring cleavage of siloxane bond. ► Acid-catalyzed hydrolysis involves ring cleavage of silanol bond. ► Use of acid catalysis and additional waters offers largest reduction in energetics. ► Inclusion of solvent effects do not qualitatively alter theoretical results.