Besler, B.H., Merz, K.M.J. and Kollman, P.A. (1990) Atomic Charges Derived from Semi Empirical Methods. Journal of Computational Chemistry, 11, 431-439.
https://doi.org/10.1002/jcc.540110404

has been cited by the following article:

• TITLE: 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

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

  KEYWORDS: Hydrophosphination, Phosphine, HOMO, LUMO, Fukui Index, Transition State

  JOURNAL NAME: Computational Chemistry, Vol.5 No.3, July 27, 2017

  ABSTRACT: 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.