Rotational isomerism and structure of penta-1,4-diene: Raman spectrum and ab initio 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, 781-790
- https://doi.org/10.1039/f29757100781
Abstract
Several points on the potential energy surface of penta-1,4-diene as a function of the two torsional angles around the C—C single bonds have been computed using a SCF MO LCAO scheme with a basis of contracted gaussian functions. Three stable conformations are predicted for the molecule at very similar total energies and a fourth metastable form is found at a higher energy. The stable isomers belong to the point groups Cs, C2 and C1; the metastable conformation has C1 symmetry. Following a very simple mechanism suggested by the analysis of the theoretical results, the isomerization paths are also investigated, and estimates of the appropriate barrier heights obtained. The Raman spectra of the liquid and of the solid phase have been recorded and show the existence of three conformers. The results prove that the three isomers have Cs, C2 and C1 symmetry, and have nearly equal enthalpies.Keywords
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