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

✍ Scribed by R. Postma; P.J.A. Ruttink; B. Van Baar; J.K. Terlouw; J.L. Holmes; P.C. Burgers

• Publisher: Elsevier Science
• Year: 1986
• Tongue: English
• Weight: 597 KB
• Volume: 123
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(86)80033-1

✦ Synopsis

Ab mitio molecular-orbital calculations (SD CI/6-31G**) confrrm that the most stable [CrH,O]+ tsomer is the distonic ton [CH2CH20H2]+. Mass spectrometrtc measurements give A HtlqX = 732k 5 kJ mol-'. Thts ion interconverts with a yet-un-Identified isomer, [CH,=CH.. H.. OH2 ]+. a hydrogen-bridged water/ethene radical cation complex. The latter ion lies m a shallow well, 38 kJ mol-' above [CH2CH20H2]+, and 41 kJ mol-' below the dissociation into [C,H,]' and H,O. Above the rnterconversion barrier the isomers behave like ethene-ton/water-dipole complexes in which the dipole can move all around the ion. This behavtour may relate to the very small kinetic energy release in the dissociation.