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.

PY - 2024/8/29

Y1 - 2024/8/29

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

UR - https://www.mendeley.com/catalogue/d638803b-0cd0-3e67-93a4-f52cbd57f0d6/

U2 - 10.1016/j.comptc.2024.114837

DO - 10.1016/j.comptc.2024.114837

M3 - Article

VL - 1240

JO - Computational and Theoretical Chemistry

JF - Computational and Theoretical Chemistry

SN - 2210-271X

M1 - 114837

ER -