Phosphorylation reaction mechanism of 5,7-Dichloro-4,6-DinitroBenzofuroxane
Benassi E. Fan H. Bakhtiyarova Y. Gafurov M. Galkina I.
October 2024Elsevier B.V.
Computational and Theoretical Chemistry
2024#1240
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.
5,7-Dichloro-4,6-DinitroBenzofuroxane , Electrophilic attack , Molecular topology , Phosphorylation reaction , Tautomerism
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Faculty of Natural Sciences, Novosibirsk State University, 1 Pirogov str., Novosibirsk, 630090, Russian Federation
Department of Chemistry, Nazarbayev University, 53 Qabanbay Batyr ave., Astana, 010000, Kazakhstan
Department of Chemistry, Kazan Federal University, 18 Kremlyovskaya str., Kazan, 420008, Russian Federation
Department of Physics, Kazan Federal University, 18 Kremlevskaya str., Kazan, 420008, Russian Federation
Department of Physics, Informatics and Mathematics, University of Modena and Reggio Emilia, via Giuseppe Campi 213/B, Modena, 41125, Italy
Faculty of Natural Sciences
Department of Chemistry
Department of Chemistry
Department of Physics
Department of Physics
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