The mechanism of cobalt-catalyzed methoxycarbonylation of bromoacetonitrile and methyl 2-halogen acetate was computationally investigated by comparing three different reaction pathways with the consideration of solvation and countercation effect. Pathway B, which goes through the addition of MeO⁻ to (RCH₂)Co(CO)₄ and the elimination of [(RCH₂)Co(CO)₃(COOMe)]⁻ to afford ester, is found to be the most kinetically favored. The previously proposed pathway A, which goes through twice S_N2 reaction, and herein proposed pathway C, which undergoes the conventional migratory CO insertion of (RCH₂)Co(CO)₄ and further methanolysis of (RCH₂CO)Co(CO)₄ intermediate, are less favored due to their higher barrier. The thermodynamic contribution of countercation is distinct, but the mechanism preference still keeps.

通过比较三种不同的反应途径并考虑了溶剂化和反阳离子作用，通过计算研究了钴催化的溴乙腈和乙酸2-卤代甲基的甲氧基羰基化的机理。途径乙，其穿过另外的MeO的^-至（RCH ₂）的Co（CO）₄和[（RCH消除₂）的Co（CO）₃（COOMe）] ^- ，得到酯，被发现是最在动力学上受到青睐。先前提出的途径A（经历两次S _N 2反应）和本文提出的途径C由于其较高的阻隔性，其经历了（RCH ₂）Co（CO）₄的常规迁移CO插入和（RCH ₂ CO）Co（CO）₄中间体的进一步甲醇分解，因此较不受欢迎。抗衡阳离子的热力学贡献是独特的，但机理仍然保持不变。