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Article Dans Une Revue Inorganic Chemistry Année : 2003

Configurational Stability of Chlorophosphines

Résumé

The configurational stability of chlorophosphines is investigated. Several mechanisms involving chlorophosphine monomer, dimers and adducts with HCl are evaluated by Density Functional Theory calculations. The presence of HCl in the medium is found to catalyze the P-center chiral inversion at room temperature. The reaction involves a two-step mechanism with low transition states (10 kcal.mol-1) and a stabilized achiral intermediate (-2.6 kcal.mol-2-1). Further calculations and experiments on the halogen exchange with HBr corroborate this mechanism, with bromophosphines being formed instantaneously.
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Dates et versions

hal-01564785 , version 1 (19-07-2017)

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Stéphane Humbel, Cyrille Bertrand, Christophe Darcel, Christophe Bauduin, Sylvain Jugé. Configurational Stability of Chlorophosphines. Inorganic Chemistry, 2003, 42, pp.420 - 427. ⟨10.1021/ic026128u⟩. ⟨hal-01564785⟩
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