TY - JOUR
T1 - Phosphorylation reaction mechanism of 5,7-Dichloro-4,6-DinitroBenzofuroxane
AU - Benassi, E.
AU - Fan, H.
AU - Bakhtiyarova, Yu
AU - Gafurov, M.
AU - Galkina, I.
N1 - Publisher Copyright:
© 2024 The Author(s)
PY - 2024/10
Y1 - 2024/10
N2 - 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.
AB - 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.
KW - 5,7-Dichloro-4,6-DinitroBenzofuroxane
KW - Electrophilic attack
KW - Molecular topology
KW - Phosphorylation reaction
KW - Tautomerism
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U2 - 10.1016/j.comptc.2024.114837
DO - 10.1016/j.comptc.2024.114837
M3 - Article
AN - SCOPUS:85202572827
SN - 2210-271X
VL - 1240
JO - Computational and Theoretical Chemistry
JF - Computational and Theoretical Chemistry
M1 - 114837
ER -