Isomeric distonic and H-bridged [C2H6O]+ radical cations

Ab initio molecular-orbital calculations (SD Cl/6-31G★★ confirm that the most stable [C2H6O]+ isomer is the distonic ion [CH2CH2OH2]+. Mass spectrometric measurements give ΔH0f, 298 = 732 ± 5 kJ mol−1. This ion interconverts with a yet-unidentified isomer, [CH2CH⋯H⋯OH2]+, a hydrogen-bridged water/ethene radical cation complex. The latter ion lies in a shallow well, 38 kJ mol−1 above [CH2CH2OH2]+ and 41 kJ mol−1 below the dissociation into …