Influence of small cations on the rotational barrier of amides. Comparison of experiment with HCF-SCF model calculations
- 1 January 1975
- journal article
- research article
- Published by Royal Society of Chemistry (RSC) in Journal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics
- Vol. 71, 1958-1962
- https://doi.org/10.1039/f29757101958
Abstract
The influence of Li+ and Be2+ on the barrier to internal rotation in dimethylformamide has been investigated by means of 1H magnetic resonance line shape analysis. The changes in the activation energy at various ion concentrations are discussed in connection with nonempirical LCGO-MO-SCF calculations for the 1 : 1 complexes of Li+ and Be2+ with formamide and dimethylformamide and the 2 : 1 complex of Li+ with formamide. Good agreement could be established between the experimental data and the quantum chemical model calculations concerning the relative changes of the activation energy for internal rotation.Keywords
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