Chen Shu-Sen, Tantillo Dean J
Department of Chemistry, University of California-Davis, Davis, California 95616, United States.
ACS Omega. 2020 Oct 2;5(40):26134-26140. doi: 10.1021/acsomega.0c03735. eCollection 2020 Oct 13.
Quantum chemical calculations were used to determine the energetic viability of several mechanisms for formation of ladderanes from oligocyclopropanes. Pathways involving radical cations, diradicals, and carbocations were considered, and a hybrid of carbocation and radical cation pathways was predicted to have the lowest overall barrier.
量子化学计算被用于确定从寡环丙烷形成梯形烷的几种机制在能量上的可行性。考虑了涉及自由基阳离子、双自由基和碳正离子的途径,并且预测碳正离子和自由基阳离子途径的混合途径具有最低的总体势垒。