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: Affi Baudelaire Kakou Anoubilé Benié Kafoumba Bamba Kouadio Valery Bohoussou Mamadou Guy-Richard Koné Nahossé Ziao
• 来源期刊: 计算化学(英文)
• 学科: 化学
• 关键词: HYDROPHOSPHINATION PHOSPHINE HOMO LUMO Fukui Index Transition State
• 年，卷（期）: 2017,（3）
• 页码范围: 113-128
• 页数: 16页
• 分类号: O6

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.