Chen Peng, Jiang Xin-Yuan, Chen Kai
College of Chemistry and Chemical Engineering, Central South University of Forestry and Technology Changsha 410004 China
College of Chemistry and Chemical Engineering, Central South University Changsha 410083 China
RSC Adv. 2025 May 13;15(20):15724-15728. doi: 10.1039/d5ra02290h. eCollection 2025 May 12.
The sulfonylamination of alkenes using -sulfonyl ketimines has previously been established as an efficient and straightforward strategy for synthesizing β-amino sulfone derivatives. In this study, density functional theory (DFT) calculations were performed to elucidate the free energy profiles of the plausible reaction pathways. Additionally, the local electrophilic index, percent buried volume around the spin-centered atom (% ), and maximum spin density were analyzed to provide insights into the stability differences between the generated iminyl and tosyl radicals. This work aims to enhance the understanding of the reaction mechanism underlying this alkene amino-sulfonylation process and to guide the design of novel bifunctional reagents.
使用 - 磺酰基酮亚胺对烯烃进行磺酰氨基化反应，此前已被确立为合成β - 氨基砜衍生物的一种高效且直接的策略。在本研究中，进行了密度泛函理论（DFT）计算，以阐明可能反应途径的自由能分布。此外，分析了局部亲电指数、自旋中心原子周围的掩埋体积百分比（% ）和最大自旋密度，以深入了解所生成的亚胺基和甲苯磺酰基自由基之间的稳定性差异。这项工作旨在加深对该烯烃氨基磺酰化过程潜在反应机理的理解，并指导新型双功能试剂的设计。
