期刊
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
卷 951, 期 1-3, 页码 89-92出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.theochem.2010.04.006
关键词
Density functional theory; Lewis acid; N-formylation of amines; Reaction mechanisms
资金
- National Natural Science Foundation of China [20873126]
The mechanisms of the title reaction have been studied by density functional theory (DFT) and the second order Moller-Pleset (MP2) method. Two possible reaction channels including the non-catalyzed channel (channel 1) and the other catalyzed channel (promoted by Lewis acid ZnCl2, channel 2) are shown. The calculated results indicate that the catalyzed channel is more energy favorable than the non-catalyzed channel, and the energy barrier of channel 2 (31.62 kcal/mol at the B3LYP/6-31G(d,p) level and 30.32 kcal/mol at the MP2/6-311++G(2d,2p) level) is not a high energy barrier for the experimental condition (343 K), thus, we think the Lewis acid ZnCl2 would play an important role in making the title reaction easier to occur, which is in good agreement with the experimental results. (C) 2010 Elsevier B.V. All rights reserved.
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