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Strain Energies of Small Ring Alkenes
Author(s) -
Wiberg Kenneth B.,
Bonneville George,
Dempsey Richard
Publication year - 1983
Publication title -
israel journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.908
H-Index - 54
eISSN - 1869-5868
pISSN - 0021-2148
DOI - 10.1002/ijch.198300011
Subject(s) - chemistry , ring strain , computational chemistry , strain energy , standard enthalpy of formation , strain (injury) , ring (chemistry) , polarization (electrochemistry) , thermodynamics , organic chemistry , physics , medicine , finite element method
The energies of hydrogenation of a series of alkenes have been calculated using both the 4‐31G and 6‐31G* basis sets. The inclusion of polarization functions leads to only a small change in calculated energy for simple alkenes but a large change is found with the more highly strained compounds. The calculated enthalpies of hydrogenation have been compared with experimental values and show that the error in the calculation is essentially constant (6 ± 2 kcal/mol). This makes it possible to estimate the enthalpies of formation and strain energies of the small ring alkenes for which experimental data are not available. The calculated structures of the compounds also are discussed.