A DFT computational study on the molecular mechanism of the nitro group migration in the product derived from 3-nitro-2-(trifluoromethyl)-2H-chromene and 2-(1-phenylpropylidene)malononitrile

作者:Lapczuk Krygier Agnieszka; Korotaev Vladislav Yu; Barkov Alexey Yu; Sosnovskikh Vyacheslav Ya; Jasinska Ewa; Jasinski Radomir*
来源:Journal of Fluorine Chemistry, 2014, 168: 236-239.
DOI:10.1016/j.jfluchem.2014.10.012

摘要

A migration of the nitro group in the trifluoromethylated partially hydrogenated dibenzopyran system was studied using various DFT theoretical levels. It was found that this reaction proceeds via [1,5] sigmatropic shift mechanism. Subsequently competitive nitrous acid extrusion channel was analysed.

  • 出版日期2014-12