A DFT computational study of the molecular mechanism of [3 + 2] cycloaddition reactions between nitroethene and benzonitrile N-oxides

详细信息    查看全文

• 作者：Radomir Jasiński ; Ewa Jasińska ; Ewa Dresler
• 关键词：[3 + 2] cycloaddition ; Nitroalkenes ; Nitrile N ; oxides ; Mechanism ; DFT study
• 刊名：Journal of Molecular Modeling
• 出版年：2017
• 出版时间：January 2017
• 年：2017
• 卷：23
• 期：1
• 全文大小：644KB
• 刊物类别：Chemistry and Materials Science
• 刊物主题：Computer Applications in Chemistry; Molecular Medicine; Computer Appl. in Life Sciences; Characterization and Evaluation of Materials; Theoretical and Computational Chemistry;
• 出版者：Springer Berlin Heidelberg
• ISSN：0948-5023
• 卷排序：23

文摘

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.