Barhoumi, Ali published the artcileTheoretical study of the chemical reactivity of a class of trivalent phosphorus derivatives towards polyhaloalkanes: DFT study, Category: chlorides-buliding-blocks, the publication is Journal of Molecular Modeling (2021), 27(7), 197, database is CAplus and MEDLINE.
Abstract: In the current work, the chem. reactivity of some trivalent phosphorus derivatives R2PR’ towards polyhaloalkanes CCl3POR”2 was studied by the quantum method DFT/B3LYP/6-311G(d,p). The introduction of substituents for the trivalent phosphorus derivative and polyhaloalkane allowed us to have more information on these reactions. On the one hand, the calculation of reactivity indexes derived from the DFT/B3LYP/6-311G(d,p) method and the gapLUMO-HOMO show that trivalent organophosphorus derivatives behave as nucleophiles, while polyhaloalkanes act as electrophiles. On the other hand, the calculation of the activation barrier and the determination of the free enthalpy variation prove that the kinetic and thermodn. products of these reactions result from the nucleophilic attack of the phosphorus atom on the chlorine halogen. All these theor. predictions are in very good agreement with the exptl. results.
Journal of Molecular Modeling published new progress about 866-23-9. 866-23-9 belongs to chlorides-buliding-blocks, auxiliary class Aliphatic Chain, name is Diethyltrichloromethylphosphonate, and the molecular formula is C5H10Cl3O3P, Category: chlorides-buliding-blocks.
Referemce:
https://en.wikipedia.org/wiki/Chloride,
Chlorides – an overview | ScienceDirect Topics