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Carl Trindle, Erdi A. Bleda and Zikri Altun Structure and energetics of cyclopropane carboxaldehyde International Journal of Quantum Chemistry 113

Version of Record online: 5 JUN 2012 | DOI: 10.1002/qua.24201

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Cyclopropane carboxaldehyde is studied as an accessible example of the interaction between the electron donor cyclopropyl and the electron acceptor carbonyl. The structure and energetics of its conformers, and the energy barrier between syn and anti forms are determined at the CCSD(T) level of theory. In agreement with experimental data the syn and anti isomers are found to be almost degenerate in energy, with a slight preference for the anti form in gas phase.

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