引用本文:
吴芃, 何绍仁. 乙烯亚胺与亚胺[2+2]环加成反应的理论研究[J]. 物理化学学报,
2000, 16(03): 243-247.
doi:
10.3866/PKU.WHXB20000310
Citation: Wu Peng, He Shao-Ren. Theoretical Study on the Mechanism of [2+2] Cycloaddition of Ketenimine with Imine[J]. Acta Physico-Chimica Sinica, 2000, 16(03): 243-247. doi: 10.3866/PKU.WHXB20000310
Citation: Wu Peng, He Shao-Ren. Theoretical Study on the Mechanism of [2+2] Cycloaddition of Ketenimine with Imine[J]. Acta Physico-Chimica Sinica, 2000, 16(03): 243-247. doi: 10.3866/PKU.WHXB20000310
乙烯亚胺与亚胺[2+2]环加成反应的理论研究
English
Theoretical Study on the Mechanism of [2+2] Cycloaddition of Ketenimine with Imine
Abstract:
The three pathways of [2+2] cycloaddition of ketenimine with imine have been studied at HF/6-31G** and MP2/6-31G** levels of theory. The results indicate that the energy barriers of pathway (1) and pathway (2) are low. So the two reactions can proceed easily. While the energy barrier of pathway (3) is high, it is difficult to proceed. We explain the mechanisms of the first two pathways by the Frontier Orbital Theory at HF/6-31G** level.
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Key words:
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Cycloaddition
- / Ketenimine
- / Imine
- / Mechanism
- / Stepwise reaction
- / Frontier orbital theory
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