Journal article
Twisted push–pull ethylenes
Australian Journal of Chemistry, Vol.61(10), pp.805-812
2008
Abstract
As determined by X-ray crystallography, Meldrum’s acid derivatives 5, 6, and 8 feature dihedral angles around the central C5=C7 double bond of 14–35°, whereas for the anion 9 this angle is 90°. Density functional theory and MP2 calculations are in agreement with the experimental X-ray data for compounds 5–8, but for anion 9 an angle of only ~65° is predicted. It is concluded that a part of the torsion is due to packing forces in the crystal. It is further concluded that these molecules undergo rapid rotation about the central CC bonds at room temperature (calculated activation barriers 5–14 kcal mol–1).
Details
- Title
- Twisted push–pull ethylenes
- Authors/Creators
- R.N. Veedu (Author/Creator)P.V. Bernhardt (Author/Creator)R. Koch (Author/Creator)C. Wentrup (Author/Creator)
- Publication Details
- Australian Journal of Chemistry, Vol.61(10), pp.805-812
- Publisher
- Commonwealth Scientific and Industrial Research Organization Publishing
- Identifiers
- 991005545315607891
- Copyright
- © 2008 CSIRO
- Murdoch Affiliation
- Murdoch University
- Language
- English
- Resource Type
- Journal article
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- Collaboration types
- Domestic collaboration
- International collaboration
- Citation topics
- 2 Chemistry
- 2.15 Physical Chemistry
- 2.15.3 Quantum Chemistry
- Web Of Science research areas
- Chemistry, Multidisciplinary
- ESI research areas
- Chemistry