Density functional studies on the reagents Me3AsX2 (where XÂ =Â F, Cl, Br and I) in the gas phase and in solution

The three representative solvents cyclohexane, dichloromethane and water were modelled using the Polarized Continuum Model (PCM). The most stable gas-phase structure is TR for all X apart from X = I where TR ≈ CT. The TR structure is the most stable for all three solvents modelled except when X = I, when TR ≈ CT for solvents with low relative permittivity. The CT structure is favoured in this case as the relative permittivity increases.