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  

作　　者：Kouadio Valery Bohoussou Anoubilé Benié Mamadou Guy-Richard Koné Affi Baudelaire Kakou Kafoumba Bamba Nahossé Ziao 

机构地区：[1]Laboratoire de Thermodynamique et de Physico-Chimie du Milieu, UFR SFA, Université Nangui Abrogoua, Abidjan, République de Cô te-d’Ivoire [2]Laboratoire de Chimie Bio-Organique et de Substances Naturelles (LCBOSN), UFR SFA, Université Nangui Abrogoua, Abidjan, République de Cô te-d’Ivoire

出　　处：《Computational Chemistry》2017年第3期113-128,共16页计算化学（英文）

摘　　要：For this work, we have selected two reactions for the formation of (2,2)-dichloro (ethyl) Arylphosphine and bis (2,2)-dichloro(ethyl)arylphosphine compounds by hydrophosphination. Global and local reactivity parameters, thermodynamic parameters of reactions, Transition states, the Fukui function, the local softness, the local electrophility index, and nucleophility index, Natural population analyses (NPA) and Mulliken (MK) were calculated with DFT method at B3LYP/6-311+G(d, p) level. The analysis of potential energy surfaces and the nature of the reaction mechanism have been determined. The various results obtained revealed that the addition of Arylphosphine is regiospecific. The phenylphosphine is more stable than the thiophenylphosphine. The theoretical results are consistent with experience.For this work, we have selected two reactions for the formation of (2,2)-dichloro (ethyl) Arylphosphine and bis (2,2)-dichloro(ethyl)arylphosphine compounds by hydrophosphination. Global and local reactivity parameters, thermodynamic parameters of reactions, Transition states, the Fukui function, the local softness, the local electrophility index, and nucleophility index, Natural population analyses (NPA) and Mulliken (MK) were calculated with DFT method at B3LYP/6-311+G(d, p) level. The analysis of potential energy surfaces and the nature of the reaction mechanism have been determined. The various results obtained revealed that the addition of Arylphosphine is regiospecific. The phenylphosphine is more stable than the thiophenylphosphine. The theoretical results are consistent with experience.

关 键 词：HYDROPHOSPHINATION PHOSPHINE HOMO LUMO Fukui Index Transition State 

分 类 号：O6[理学—化学]