Stereoselective 1,2 migration of a boronate complex inside a nanoreactor: QM/MM study

In this study, we investigate the stereoselective 1,2 migration reaction inside a carbon nanotube (CNT) using a combined quantum mechanics/molecular mechanics (QM/MM) approach. The steric and electronic effects of the CNT are found to significantly influence the stabilization of the guest molecule, highlighting the importance of nanotube diameter. By adjusting the nanotube diameter, it becomes possible to control the stereoselectivity of the migration reaction. Nanoreactors, such as CNTs, have emerged as promising tools for manipulating chemical reactions due to their versatile properties. We explore the impact of the nanotube environment on the migration mechanism and discuss the role of non-covalent interactions, such as van der Waals forces, in promoting stability and selectivity. Our computational results demonstrate that the presence of the CNT affects the reaction kinetics, energy barriers, and overall energetic outcomes. The choice of nanotube diameter is crucial to achieve optimal confinement of the guest molecule while maintaining stabilizing interactions. This study provides valuable insights into the potential of carbon nanotubes as nanoreactors for controlling stereochemistry in organic reactions, offering opportunities for tailored reaction design and synthesis. [Display omitted]