Computational Studies of Functionalized [Pn 7 ] (Pn = P, As) Clusters for the Catalyzed Hydroboration of Pyridine; Exploration of the Treatment of Entropy
Abstract
Zintl clusters have recently emerged as competent catalysts for a variety of organic transformations. Herein, we report the mechanism of functionalized Zintl-cluster-catalyzed hydroboration of pyridine and subsequent analysis of the energetic profile of this catalytic cycle, employing the energetic span model to identify key states that underpin the catalytic activity and observe how these states and other properties of the cycle change for several catalyst analogues. We also explore the effect of entropy, and how it is computed in solution, in determining the energetics and kinetics of the target systems.
Fields of Study & Subjects
Organoboron and organosilicon chemistry
Catalytic Cross-Coupling Reactions
Boron Compounds in Chemistry
Publication details
- Journal / source
- Inorganic Chemistry
- Publisher
- American Chemical Society (ACS)
- Volume
- 65
- Issue
- 5
- Pages
- 2757–2766
- Publication date
- 27 January 2026
- Language
- EN