Erratum to “Theoretical Study of the Reaction of (2, 2)-Dichloro (Ethyl) Arylphosphine with Bis (2, 2)-Dichloro (Ethyl) Arylphosphine by Hydrophosphination Regioselective by the DFT Method” [Computational Chemistry 5 (2017) 113-128]

Kouadio Valery Bohoussou¹, Anoubilé Benié², Mamadou Guy-Richard Koné¹, Affi Baudelaire Kakou², Kafoumba Bamba¹, Nahossé Ziao¹

¹Laboratoire de Thermodynamique et de Physico-Chimie du Milieu, UFR SFA, Universite Nangui Abrogoua, Abidjan, Republique de Cote-d’Ivoire.
²Laboratoire de Chimie Bio-Organique et de Substances Naturelles (LCBOSN), UFR SFA, Universite Nangui Abrogoua, Abidjan,Republique de Cote-d’Ivoire.

DOI: 10.4236/cc.2020.81002                

Abstract

The original online version of this article (Kouadio Valery Bohoussou¹, Anoubilé Benié², Mamadou Guy-Richard Koné¹, Affi Baudelaire Kakou², Kafoumba Bamba¹, Nahossé Ziao¹) Theoretical Study of the Reaction of (2, 2)-Dichloro (Ethyl) Arylphosphine with Bis (2, 2)-Dichloro (Ethyl) Arylphosphine by Hydrophosphination Regio selective by the DFT Method. Computational Chemistry 5 (2017) 113-128. DOI: 10.4236/cc.2017.53010) unfortunately contains a mistake. The author wishes to correct the errors from Table 3 to Table 4, on pages 121 and the beginning of page 122.

Keywords

Erratum

On analysis of the values in Table 3, phosphines 1a and 1b have the highest values of the local nucleophilic indices N_k. Similarly, the carbon C₁ of the compound R₂ has the highest value of the local electrophilic index (ω_k). This shows that the most favored interaction takes place between the P₁ atom of the compound 1a and the C₁ atom of the compound R₂ for the first reaction, and between the P₉ and C₁ atoms for the second reaction. Therefore, the formation of experimentally observed P₁-C₁ and P₂-C₁ bonds are correctly predicted by the Domingo model with the Mulliken and NPA approaches.

Table 3. Local reactivity descriptors on the P₁, P₂, C₁ and C₂ atoms of reactants 1a, 1b and R₂ using NPA and Mulliken population analyzes at B3LYP/6-311 + G (d, p).

3.3.2. Prediction Using the Gazquez-Mendez Model

The prediction according to the Gazquez-Mendez model presents values of the Fukui function ( $f_k^{+}$ , $f_k^{-}$ ), local softness $S_k^{+}$ for reactants R2 and local softness $S_k^{-}$ for reactants 1a or 1b. These values of the local descriptors on the atoms P₁, P₂, C₁ and C₂ of the reactants 1a, 1b and R2 were calculated according to the Gazquez-Mendez model with the NPA population analyzes and MK at the B3LYP 6-311+G level (d, p) are given in Table 4. $f_k^{+}$ , $f_k^{-}$ ), local softness k S+ for reactants R2 and local softness kS—for reactants 1a or 1b. These values of the local descriptors on the atoms P₁, P₂, C₁ and C₂ of the reactants 1a, 1b and R2 were calculated according to the Gazquez-Mendez model with the NPA population analyzes and MK at the B3LYP 6-311+G level (d, p) are given in Table 4. Examination of the values in Table 4 indicates that the phosphines 1a, and dichloroethylene R2 have similar values of local softnesses ( $S_k^{+}$ , $S_k^{-}$ ) by the approach of Mulliken. This observation shows that the most favored interaction takes place between the P₁ atom of the compound 1a and the C1 atom of the dichloroethylene.

Table 4. Values of Fukui Functions ( $f_k^{+}$ , $f_k^{-}$ ), local softnesses, $S_k^{+}$ for reactants R2 and local softness, $S_k^{-}$ for reactants 1a and 1b calculated by NPA, MK.

That the most favored interaction takes place between the P₁ atom of the compound 1a and the C₁ atom of the dichloroethylene for the first reaction and the P₂ atom of the compound 1b and the C₁ atom of the dichloroethylene for the second reaction.

Conflicts of Interest

The authors declare no conflicts of interest.

References