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Estimating the Ļ-bond energies and the stabilities of oxy-substituted carbocations
- Source :
-
Journal of Molecular Structure: THEOCHEM . Jun2007, Vol. 811 Issue 1-3, p355-359. 5p. - Publication Year :
- 2007
-
Abstract
- Abstract: Hydroxy-substituted methyl cations , n =1ā3 have been studied with the B3LYP/6-31Gā and G3B3 levels of theory. Their relative stabilities have been estimated with isodesmic and isogyric reactions. Increased degree of substitution increases the stability of the cation, but, due to competition among the OH groups, this does not occur in a linear fashion. The Ļ-bond energies are estimated as approximately 78, 55 and 43kcal/mol per OH group for 1, 2 and 3, respectively. [Copyright &y& Elsevier]
Details
- Language :
- English
- ISSN :
- 01661280
- Volume :
- 811
- Issue :
- 1-3
- Database :
- Academic Search Index
- Journal :
- Journal of Molecular Structure: THEOCHEM
- Publication Type :
- Academic Journal
- Accession number :
- 25083793
- Full Text :
- https://doi.org/10.1016/j.theochem.2006.12.054