The [CH2 = CHOH/H2O]+˙ system: A theoretical study of distonic ions, hydrogen-bridged ions and ion–dipole complexes
✍ Scribed by R. Postma; S. P. Van Helden; J. H. Van Lenthe; P. J. A. Ruttink; J. K. Terlouw; J. L. Holmes
- Publisher
- John Wiley and Sons
- Year
- 1988
- Tongue
- English
- Weight
- 771 KB
- Volume
- 23
- Category
- Article
- ISSN
- 1076-5174
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Ab initio molecular orbital calculations at the Gl level have been used to examine the structure and relative stabilities of the H#ZOSi+ molecular ions. Our results show that the two most stable species correspond to a distonic and to a non-d&tonic ion, the former being 6.7 kcal/mol more stable than
## MNDO calculations of [C3H ,0]+' predict the parallel existence of both structures of radical cations of acetone (1) and propen-2-01 (2) in electron ionization spectra. The calculated heats of formation of 1+' (A@"Do = 783.2 kJ mol-' and of 2" (AflNDo = 649.8 kJ mol-') are in very good agreement