This study delves into the regioselectivity of 1,3-dipolar cycloadditions within carbon nanotubes (CNTs), specifically examining how confinement influences the formation of reaction products. By simulating reactions between benzyl azide and various alkynes, the researchers discovered that the CNT environment significantly enhances the selectivity for 1,4-triazole formation over 1,5-triazole. Density functional theory (DFT) calculations reveal that steric and electronic interactions within the CNT walls alter reaction pathways, favoring specific product outcomes based on CNT diameter and substituents on reactants. The findings suggest that CNTs can act as nanoscale reactors, providing a controlled environment for selective organic transformations and offering a pathway for precise molecular synthesis.
For more details, please continue reading the full article under the following link:
https://pubs.acs.org/doi/10.1021/acs.jpcc.4c03830
Please consult also the Quantum Server Marketplace platform for the outsourcing of computational science R&D projects to external expert consultants through remote collaborations:
#materials #materialsscience #materialsengineering #computationalchemistry #modelling #chemistry #researchanddevelopment #research #MaterialsSquare #ComputationalChemistry #Tutorial #DFT #simulationsoftware #simulation