Six-Membered Cyclic (Alkyl)(amino)silylenes for Dehydrogenation of Ammonia Borane, Hydrogenation of CO 2 , and Unsaturated Bonds
Abstract
A series of six-membered cyclic (alkyl)(amino)silylenes (CAASis) with structural modifications have been designed to probe their potential toward small molecule activations using density functional theory. Incorporation of a carbonyl group, silicon, and a boron atom adjacent to the amino group or annulation increases the π-acidity of the silylene center. All of the CAASis possess promising ligand properties and may be considered potential candidates for metal-free activation and functionalization of industrially relevant molecules. Based on the computed energetics, the proposed silylenes are predicted to be capable of efficient activation of the H–H bond of H 2, cycloaddition of C 2 H 2, dehydrogenation of ammonia borane, hydrogenation of CO 2, and other organic substrates.
Fields of Study & Subjects
Organoboron and organosilicon chemistry
Synthesis and characterization of novel inorganic/organometallic compounds
Hydrogen Storage and Materials
Publication details
- Journal / source
- Inorganic Chemistry
- Publisher
- American Chemical Society (ACS)
- Volume
- 65
- Issue
- 2
- Pages
- 1666–1676
- Publication date
- 7 January 2026
- Language
- EN