Theoretical study of the chemical reactivity of a class of trivalent phosphorus derivatives towards polyhaloalkanes: DFT study

Abstract In the current work, the chemical reactivity of some trivalent phosphorus derivatives R2PR' towards polyhaloalkanes CCI3POR''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 indices 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 thermodynamic products of these reactions result from the nucleophilic attack of the phosphorus atom on the chlorine halogen. All these theoretical predictions are in very good agreement with the experimental results.

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Theoretical study of the structure and properties of Ni/V porphyrins under microwave electric field: A DFT study

Fuel ◽

10.1016/j.fuel.2020.118305 ◽

2020 ◽

Vol 278 ◽

pp. 118305

Author(s):

Yuting Li ◽

Hui Shang ◽

Qi Zhang ◽

Mostafa Elabyouki ◽

Wenhui Zhang

Keyword(s):

Electric Field ◽

Theoretical Study ◽

Dft Study ◽

Structure And Properties

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DFT Study of Chemical Reactivity Parameters of Lithium Polysulfide Molecules Li2Sn(1≤n≤8) in Gas and Solvent phase

Computational and Theoretical Chemistry ◽

10.1016/j.comptc.2021.113323 ◽

2021 ◽

pp. 113323

Author(s):

Meera Cheviri ◽

Senthilkumar Lakshmipathi

Keyword(s):

Chemical Reactivity ◽

Dft Study ◽

Solvent Phase ◽

Lithium Polysulfide

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Study of the Stability and Chemical Reactivity of a Series of Tetrazole Pyrimidine Hybrids by the Density Functional Theory Method (DFT)

Oriental Journal Of Chemistry ◽

10.13005/ojc/370406 ◽

2021 ◽

Vol 37 (4) ◽

pp. 805-812

Author(s):

Ahissandonatien Ehouman ◽

Adjoumanirodrigue Kouakou ◽

Fatogoma Diarrassouba ◽

Hakim Abdel Aziz Ouattara ◽

Paulin Marius Niamien

Keyword(s):

Density Functional ◽

Theoretical Study ◽

Molecular Descriptors ◽

Chemical Reactivity ◽

Density Functional Theory Method ◽

Functional Theory ◽

Reactivity Descriptors ◽

The Density Functional Theory ◽

The Stability ◽

Global Reactivity Descriptors

Our theoretical study of stability and reactivity was carried out on six (06) molecules of a series of pyrimidine tetrazole hybrids (PTH) substituted with H, F, Cl, Br, OCH3 and CH3 atoms and groups of atoms using the density function theory (DFT). Analysis of the thermodynamic formation quantities confirmed the formation and existence of the series of molecules studied. Quantum chemical calculations at the B3LYP / 6-311G (d, p) level of theory determined molecular descriptors. Global reactivity descriptors were also determined and analyzed. Thus, the results showed that the compound PTH_1 is the most stable, and PTH_5 is the most reactive and nucleophilic. Similarly, the compound PTH_4 is the most electrophilic. The analysis of the local descriptors and the boundary molecular orbitals allowed us to identify the preferred atoms for electrophilic and nucleophilic attacks.

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