Abstract
A computational study found oxirane…XF (X = H, Cl, Br, F, Li) dimers to be energetically stable, with their interaction energies increasing with the magnitude of the XF dipole moment in the order XF = LiF > BrF ∼ HF > ClF > F2. Their relative stabilities roughly correlate with the amount of charge transferred from the lone pairs on the O atom of oxirane to the antibonding σ* orbital of XF. However, the most strongly bound dimer, oxirane…LiF, is stabilised by the largest dipole but involves the smallest charge transfer. The variation in the strength of the oxirane…XF interaction was subsequently investigated by the sequential substitution of the protons on oxirane by either electron-donating Li or electron-withdrawing F atoms.
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