Calculation of Enthalpies of Formation of Secondary and Tertiary Aliphatic Carbenium Ions by Molecular Mechanics
DOI:
https://doi.org/10.2533/chimia.1985.234Abstract
Steric energies (Est) of carbenium ions, calculated by MM2, may be converted into enthalpies of formation (ΔHf) by means of group increments. Increments of 204.7 kcal/mol for secondary and 187.4 kcal/mol for tertiary aliphatic carbenium ions, based on experimental ΔHf values of 2-propyl (191.8 kcal/mol) and tert-butyl cation (166.2 kcal/mol) are proposed. The calculated ΔHf values of eleven cations corrected for inductive effects due to β-alkyl substituents agree with experimental data.
Funding data
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Schweizerischer Nationalfonds zur Förderung der Wissenschaftlichen Forschung
Grant numbers 2.034-0.83
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1985-08-31
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Copyright (c) 1985 Paul Müller

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[1]
P. Müller, J. Blanc, J. Mareda, Chimia 1985, 39, 234, DOI: 10.2533/chimia.1985.234.