Mechanism of urethane formation from cyclocarbonates and amines: a quantum chemical study
Mechanism of urethane formation from cyclocarbonates and amines: a quantum chemical study
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DOI：
10.1007/s11172-012-0076-8
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发表时间：
2012-12
影响因子：
1.7
通讯作者：
M. V. Zabalov;R. P. Tiger;A. Berlin
中科院分区：
文献类型：
--
作者：
M. V. Zabalov;R. P. Tiger;A. Berlin
以碳酸亚乙酯和碳酸亚丙酯与甲胺的反应为例，通过 PBE/TZ2P 方法从 DFT 角度研究了环酯与胺反应生成非异氰酸酯聚氨酯的机理。该反应可以通过涉及一或两个胺分子的一级或多级路径进行。第二个胺分子起到了该过程的催化剂的作用，导致反应的活化能大幅降低。
The mechanism of the reaction of cyclic esters with amines, providing non-isocyanate urethanes, was studied in terms of DFT by the PBE/TZ2P method using as examples the reactions of ethylene carbonate and propylene carbonate with methylamine. The reaction can proceed through the one- or multistage path involving one or two amine molecules. The second amine molecule plays the role of the catalyst of the process, resulting in a substantial decrease in the activation energy of the reaction.