硝基乙烯与苯甲腈氮氧化物之间[3 + 2]环加成反应分子机制的密度泛函理论计算研究
A DFT computational study of the molecular mechanism of [3 + 2] cycloaddition reactions between nitroethene and benzonitrile N-oxides.
作者信息
Jasiński Radomir, Jasińska Ewa, Dresler Ewa
机构信息
Institute of Organic Chemistry and Technology, Cracow University of Technology, Warszawska 24, 31-155, Kraków, Poland.
Institute of Heavy Organic Synthesis "Blachownia", Energetyków 9, 47-225, Kędzierzyn-Koźle, Poland.
出版信息
J Mol Model. 2017 Jan;23(1):13. doi: 10.1007/s00894-016-3185-8. Epub 2016 Dec 28.
DFT calculations were performed to shed light on the molecular mechanism of [3 + 2] cycloadditions of simple conjugated nitroalkenes to benzonitrile N-oxides. In particular, it was found that these processes proceed by a one-step mechanism through asynchronous transition states. According to the latest terminology, they should be considered polar but not stepwise processes.
进行密度泛函理论（DFT）计算以阐明简单共轭硝基烯烃与苯甲腈N-氧化物的[3 + 2]环加成反应的分子机制。特别地，发现这些过程通过一步机制经由非同步过渡态进行。根据最新术语，它们应被视为极性而非分步过程。
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