A Reinvestigation of the Fragmentation of 2-Carbena-1,3-dioxolane by CASSCF and CASPT2 Calculations

Bulletin of the Korean chemical society

Weston Thatcher Borden¹  Bongjin Park¹  David A. Hrovat¹ 

关键词: 2-Carbena-1;    3-dioxolane;    Fragmentation;    B3LYP;    CASSCF;    CASPT2;   

DOI  :  

学科分类：化学（综合）

来源: Korean Chemical Society

【 摘 要 】

In agreement with the results of previous MP2 calculations by Sauers, B3LYP, CASSCF, and CASPT2 calculations on the parent 2-carbena-1,3-dioxolane show that it fragments to ethylene plus CO2 by a concerted pathway with only a small energy barrier. Not only is fragmentation via stepwise C-O bond cleavage computed to be a much higher energy pathway, but the singlet diradical that would be an intermediate along such a reaction path is not even computed to be a local minimum on the potential energy surface.

【 授权许可】

Unknown