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]

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DOI: 10.4236/cc.2020.81002    68 Downloads   145 Views  

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.

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Cite this paper

Bohoussou, K. , Benié, A. , Koné, M. , Kakou, A. , Bamba, K. and Ziao, N. (2020) 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]. Computational Chemistry, 8, 14-16. doi: 10.4236/cc.2020.81002.

On analysis of the values in Table 3, phosphines 1a and 1b have the highest values of the local nucleophilic indices Nk. Similarly, the carbon C1 of the compound R2 has the highest value of the local electrophilic index (ωk). 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.

  
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