Group function analysis of the barriers to internal rotation in propargyl alcohol and hydroxyacetonitrile
- 1 January 1973
- 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. 69, 579-584
- https://doi.org/10.1039/f29736900579
Abstract
MO–LCAO–SCF computations are performed on propargyl alcohol and hydroxyacetonitrile to investigate potential energies and barriers to internal rotation for the two molecules. The computed total electronic energies are analyzed in terms of group functions and the origins of the barriers to the internal rotation are discussed.Keywords
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