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

Jasinski Radomir<sup>*</sup>; Jasinska Ewa; Dresler Ewa

doi:10.1007/s00894-016-3185-8

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

作者：Jasinski Radomir^*; Jasinska Ewa; Dresler Ewa

来源：Journal of Molecular Modeling, 2017, 23(1): 13.

DOI：10.1007/s00894-016-3185-8

摘要

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.