Abstract
The molecular mechanism of the phosphorylation reaction of 5,7-Dichloro-4,6-DinitroBenzofuroxane (DCDNBFX) by tertiary phosphines is clarified by means of a state-of-the-art computational investigation. The reaction with trimethylphosphine is used as a study case. The possible electrophilic attack sites are analysed and the most probable pathway is established. Structural, electrostatic, electronic and topological properties of the product are presented along with the analysis of the vibrational spectra. The results are corroborated by experimental evidences from the literature.
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