Cleavage of Si–O–Si Bonds with Alcohols Catalyzed by p -Toluenesulfonic Acid: Synthesis of Monoalkoxysilanes and Computational Mechanistic Study

Abstract

A sustainable strategy for synthesizing monoalkoxysilanes was developed via Si–O–Si bond cleavage of siloxanes using p-toluenesulfonic acid (TsOH) as a catalyst. The reaction proceeded without a metal catalyst or base under ambient conditions, with water as the only by-product. Various disiloxanes were efficiently converted to the corresponding monoalkoxysilanes. Furthermore, we proposed a plausible reaction pathway through a comprehensive approach combining automated reaction pathway exploration using the Global Reaction Route Mapping (GRRM) and Artificial Force-Induced Reaction (AFIR).